diff --git a/openff/recharge/charges/bcc.py b/openff/recharge/charges/bcc.py
index 4551b80..65ac33b 100644
--- a/openff/recharge/charges/bcc.py
+++ b/openff/recharge/charges/bcc.py
@@ -1,5 +1,4 @@
"""Generate bond charge corrections for molecules from a collection of BCC parameters."""
-import json
import os
from typing import TYPE_CHECKING, Any, Dict, List, Optional
@@ -454,19 +453,14 @@ def original_am1bcc_corrections() -> BCCCollection:
23(16), 1623–1641.
"""
bcc_file_path = get_data_file_path(
- os.path.join("bcc", "original-am1-bcc.json"), "openff.recharge"
+ os.path.join("bcc", "openeye-am1-bcc.json"), "openff.recharge"
)
- with open(bcc_file_path) as file:
- bcc_dictionaries = json.load(file)
-
- bond_charge_corrections = [
- BCCParameter(**dictionary) for dictionary in bcc_dictionaries
- ]
-
- return BCCCollection(
- parameters=bond_charge_corrections, aromaticity_model=AromaticityModels.AM1BCC
+ collection = BCCCollection.parse_file(
+ bcc_file_path
)
+ collection.aromaticity_model = AromaticityModels.AM1BCC
+ return collection
def compare_openeye_parity(molecule: "Molecule") -> bool:
diff --git a/openff/recharge/data/bcc/openeye-am1-bcc.json b/openff/recharge/data/bcc/openeye-am1-bcc.json
new file mode 100644
index 0000000..aae1d3d
--- /dev/null
+++ b/openff/recharge/data/bcc/openeye-am1-bcc.json
@@ -0,0 +1,4155 @@
+{
+ "parameters": [
+ {
+ "smirks": "[$([#7X3](-[#8X1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]),$([#7X3](-[#8X1])-[#8X1]):1]~[#8X1:2]",
+ "value": -0.15,
+ "provenance": {
+ "code": "230931"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*=[#8,#16])]):1]-[#8X1-1:2]",
+ "value": 0.0465,
+ "provenance": {
+ "code": "220631"
+ }
+ },
+ {
+ "smirks": "[#7X4+1,#7X3+0$([*]-[#6X3]=,:[#7X2,#6X3]),#7X3+0$([*]-[#6X3]-,=,:[#7a,#6a]),#7X3+0$(*-[#6X4,#1]),#7X3+0$([*](-[#7X3])-[#7X3]),#7X3+0$([*](-[#8])-[#8]):1]-[#8X1-1:2]",
+ "value": -0.1168,
+ "provenance": {
+ "code": "210631"
+ }
+ },
+ {
+ "smirks": "[#7X3+1:1]-[#8X1-1:2]",
+ "value": 0.1317,
+ "provenance": {
+ "code": "230631"
+ }
+ },
+ {
+ "smirks": "[#7X2+0:1]-[#8X1-1:2]",
+ "value": -0.0817,
+ "provenance": {
+ "code": "240631"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#8X1-1:2]",
+ "value": 0.1615,
+ "provenance": {
+ "code": "110931"
+ }
+ },
+ {
+ "smirks": "[#6X2$([*]=[#8,#16]):1]=[#8X1:2]",
+ "value": 0.2549,
+ "provenance": {
+ "code": "150931"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#8X1-1:2]",
+ "value": 0.2549,
+ "provenance": {
+ "code": "150931"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#6]):1]-[#8X1-1:2]",
+ "value": 0.1844,
+ "provenance": {
+ "code": "120931"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#8X1-1:2]",
+ "value": 0.3046,
+ "provenance": {
+ "code": "130931"
+ }
+ },
+ {
+ "smirks": "[#6X3:1](~[#8X1,#16X1])(~[#8X1:2])",
+ "value": 0.2653,
+ "provenance": {
+ "code": "140931"
+ }
+ },
+ {
+ "smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#8X1-1:2]",
+ "value": 0.337,
+ "provenance": {
+ "code": "170931"
+ }
+ },
+ {
+ "smirks": "[#6a:1]-[#8X1-1:2]",
+ "value": 0.2797,
+ "provenance": {
+ "code": "160931"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#16X1-1:2]",
+ "value": 0.0833,
+ "provenance": {
+ "code": "110951"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2$([*]=[#8,#16]):1]=[#16:2]",
+ "value": 0.3281,
+ "provenance": {
+ "code": "150951"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#16X1-1:2]",
+ "value": 0.3281,
+ "provenance": {
+ "code": "150951"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#6]):1]-[#16X1-1:2]",
+ "value": 0.1879,
+ "provenance": {
+ "code": "120951"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#16X1-1:2]",
+ "value": 0.1969,
+ "provenance": {
+ "code": "130951"
+ }
+ },
+ {
+ "smirks": "[#6X3:1](~[#8X1,#16X1])(~[#16X1:2])",
+ "value": 0.1713,
+ "provenance": {
+ "code": "140951"
+ }
+ },
+ {
+ "smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#16X1-1:2]",
+ "value": 0.3476,
+ "provenance": {
+ "code": "170951"
+ }
+ },
+ {
+ "smirks": "[#6a:1]-[#16X1-1:2]",
+ "value": 0.2541,
+ "provenance": {
+ "code": "160951"
+ }
+ },
+ {
+ "smirks": "[#16X1-1$([*]-S),#16X1+0$([*]=S):1]-,=[#16X4:2]",
+ "value": 0.5218,
+ "provenance": {
+ "code": "510953"
+ }
+ },
+ {
+ "smirks": "[#16X4$(*~[#8X1]);$(*-[#8X1-1]):2]~[#8X1:1]",
+ "value": 0.3228,
+ "provenance": {
+ "code": "310953"
+ }
+ },
+ {
+ "smirks": "[#16X3$(*=[#8X1]);$(*-[#8X1-1]):2]~[#8X1:1]",
+ "value": 0.3916,
+ "provenance": {
+ "code": "310952"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2;$(*=[#8X1]);$(*-[#8X1-1]):2]~[#8X1:1]",
+ "value": 0.153,
+ "provenance": {
+ "code": "310951"
+ }
+ },
+ {
+ "smirks": "[#8X1:1]=[#15X4$([*](-[#8X1-1])(-[#6])-[#6,#1]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#8X1-1:1]-,:[#15X4$([*](-[#8X1-1])(-[#8X1-1])=[#8]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#8X1-1:1]-[#15X4$([*](=[#8X1])-[#8X1-1]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#8X1:1]-,=[#15X4$([*](-[#8X1-1])-[#8X1-1,#8X2,#16X2]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#8X2:1]-[#15X4+0,#15X3;!$(*=*):2]",
+ "value": 0.2229,
+ "provenance": {
+ "code": "310141"
+ }
+ },
+ {
+ "smirks": "[#8X1-1:1]~[#15&!$(*=*):2]",
+ "value": 0.2354,
+ "provenance": {
+ "code": "310941"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230123"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]=[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230223"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]#[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230323"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230723"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]~[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230923"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X3ar5:2]",
+ "value": -0.0327,
+ "provenance": {
+ "code": "220123"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220122"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]=[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220222"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]#[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220322"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]:[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220722"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]~[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220922"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230123"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230123"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]=[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230223"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]=[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230223"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]#[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230323"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]#[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230323"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230723"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230723"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]~[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230923"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]~[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230923"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0327,
+ "provenance": {
+ "code": "220123"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230123"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]=[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230223"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]#[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230323"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230723"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]~[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230923"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X3ar5:2]",
+ "value": -0.0327,
+ "provenance": {
+ "code": "220123"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220122"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220122"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]=[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220222"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]=[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220222"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]#[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220322"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]#[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220322"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]:[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220722"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]:[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220722"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]~[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220922"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]~[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220922"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0327,
+ "provenance": {
+ "code": "220123"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220122"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]=[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220222"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]#[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220322"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]:[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220722"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]~[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220922"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X3ar5:2]",
+ "value": -0.1185,
+ "provenance": {
+ "code": "210123"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": -0.0302,
+ "provenance": {
+ "code": "210122"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.1185,
+ "provenance": {
+ "code": "210123"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": -0.0302,
+ "provenance": {
+ "code": "210122"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210121"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]=[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210221"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]#[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210321"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]:[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210721"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]~[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210921"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1794,
+ "provenance": {
+ "code": "230124"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1731,
+ "provenance": {
+ "code": "230224"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1698,
+ "provenance": {
+ "code": "230724"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1326,
+ "provenance": {
+ "code": "220124"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1794,
+ "provenance": {
+ "code": "230124"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1731,
+ "provenance": {
+ "code": "230224"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1698,
+ "provenance": {
+ "code": "230724"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1326,
+ "provenance": {
+ "code": "220124"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0867,
+ "provenance": {
+ "code": "210124"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240124"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240224"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]#[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240324"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]:[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240724"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]~[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240924"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.0235,
+ "provenance": {
+ "code": "220125"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.0235,
+ "provenance": {
+ "code": "220125"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.1043,
+ "provenance": {
+ "code": "240125"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#7,#7X1,#7X2+1:2]",
+ "value": 0.004,
+ "provenance": {
+ "code": "240225"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250125"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]=[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250225"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]#[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250325"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]:[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250725"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]~[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250925"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X3ar5:2]",
+ "value": -0.0271,
+ "provenance": {
+ "code": "120123"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0026,
+ "provenance": {
+ "code": "120122"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0271,
+ "provenance": {
+ "code": "120123"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0026,
+ "provenance": {
+ "code": "120122"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.082,
+ "provenance": {
+ "code": "120121"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1406,
+ "provenance": {
+ "code": "120124"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.4897,
+ "provenance": {
+ "code": "120125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120112"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]=[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120212"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]#[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120312"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]:[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120712"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]~[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120912"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X3ar5:2]",
+ "value": -0.0432,
+ "provenance": {
+ "code": "140123"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.067,
+ "provenance": {
+ "code": "140122"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0432,
+ "provenance": {
+ "code": "140123"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.067,
+ "provenance": {
+ "code": "140122"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1394,
+ "provenance": {
+ "code": "140124"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.007,
+ "provenance": {
+ "code": "140125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": -0.0172,
+ "provenance": {
+ "code": "120114"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140114"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140214"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]#[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140314"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]:[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140714"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]~[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140914"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X3ar5:2]",
+ "value": 0.0388,
+ "provenance": {
+ "code": "130123"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#7X3ar5:2]",
+ "value": 0.0547,
+ "provenance": {
+ "code": "130223"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0069,
+ "provenance": {
+ "code": "130122"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0388,
+ "provenance": {
+ "code": "130123"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0547,
+ "provenance": {
+ "code": "130223"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0069,
+ "provenance": {
+ "code": "130122"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.1522,
+ "provenance": {
+ "code": "130121"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.2193,
+ "provenance": {
+ "code": "130124"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.2877,
+ "provenance": {
+ "code": "130224"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.2406,
+ "provenance": {
+ "code": "130125"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#7,#7X1,#7X2+1:2]",
+ "value": 0.1624,
+ "provenance": {
+ "code": "130225"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X3$(*=[#7,#15]):2]",
+ "value": -0.0866,
+ "provenance": {
+ "code": "120113"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0693,
+ "provenance": {
+ "code": "130114"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130113"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130213"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]#[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130313"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]:[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130713"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]~[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130913"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3ar5:2]",
+ "value": 0.0635,
+ "provenance": {
+ "code": "170123"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X3ar5:2]",
+ "value": 0.0885,
+ "provenance": {
+ "code": "170723"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0799,
+ "provenance": {
+ "code": "170122"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0635,
+ "provenance": {
+ "code": "170123"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0885,
+ "provenance": {
+ "code": "170723"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0799,
+ "provenance": {
+ "code": "170122"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.1929,
+ "provenance": {
+ "code": "170121"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.219,
+ "provenance": {
+ "code": "170124"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.263,
+ "provenance": {
+ "code": "170724"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.21,
+ "provenance": {
+ "code": "170125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.1098,
+ "provenance": {
+ "code": "120117"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.0895,
+ "provenance": {
+ "code": "140117"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.0297,
+ "provenance": {
+ "code": "130117"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170117"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]=[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170217"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]#[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170317"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170717"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170917"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3ar5:2]",
+ "value": -0.0452,
+ "provenance": {
+ "code": "160123"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X3ar5:2]",
+ "value": -0.0243,
+ "provenance": {
+ "code": "160723"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": -0.0074,
+ "provenance": {
+ "code": "160122"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0452,
+ "provenance": {
+ "code": "160123"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0243,
+ "provenance": {
+ "code": "160723"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": -0.0074,
+ "provenance": {
+ "code": "160122"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0816,
+ "provenance": {
+ "code": "160121"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1394,
+ "provenance": {
+ "code": "160124"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.1877,
+ "provenance": {
+ "code": "160125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0118,
+ "provenance": {
+ "code": "120116"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0206,
+ "provenance": {
+ "code": "140116"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0839,
+ "provenance": {
+ "code": "130116"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.1075,
+ "provenance": {
+ "code": "160117"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.0653,
+ "provenance": {
+ "code": "160717"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160116"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]=[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160216"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]#[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160316"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160716"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160916"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X3ar5:2]",
+ "value": -0.0271,
+ "provenance": {
+ "code": "120123"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0026,
+ "provenance": {
+ "code": "120122"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0271,
+ "provenance": {
+ "code": "120123"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0026,
+ "provenance": {
+ "code": "120122"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.082,
+ "provenance": {
+ "code": "120121"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1406,
+ "provenance": {
+ "code": "120124"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.4897,
+ "provenance": {
+ "code": "120125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120112"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120112"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]=[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120212"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]=[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120212"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]#[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120312"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]#[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120312"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]:[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120712"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]:[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120712"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]~[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120912"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]~[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120912"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": -0.0172,
+ "provenance": {
+ "code": "120114"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X3$(*=[#7,#15]):2]",
+ "value": -0.0866,
+ "provenance": {
+ "code": "120113"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.1098,
+ "provenance": {
+ "code": "120117"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0118,
+ "provenance": {
+ "code": "120116"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120112"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]=[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120212"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]#[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120312"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]:[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120712"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]~[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120912"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X3ar5:2]",
+ "value": -0.0543,
+ "provenance": {
+ "code": "150123"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0062,
+ "provenance": {
+ "code": "150122"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0543,
+ "provenance": {
+ "code": "150123"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0062,
+ "provenance": {
+ "code": "150122"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0558,
+ "provenance": {
+ "code": "150121"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.052,
+ "provenance": {
+ "code": "150124"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.2204,
+ "provenance": {
+ "code": "150224"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.0798,
+ "provenance": {
+ "code": "150125"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]#[#7,#7X1,#7X2+1:2]",
+ "value": 0.3258,
+ "provenance": {
+ "code": "150325"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X1,#6X2:2]",
+ "value": 0.0333,
+ "provenance": {
+ "code": "120115"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]=[#6X1,#6X2:2]",
+ "value": -0.0631,
+ "provenance": {
+ "code": "120215"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#6X1,#6X2:2]",
+ "value": -0.0308,
+ "provenance": {
+ "code": "140115"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6X1,#6X2:2]",
+ "value": 0.0302,
+ "provenance": {
+ "code": "130115"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.107,
+ "provenance": {
+ "code": "150117"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.004,
+ "provenance": {
+ "code": "150116"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X1,#6X2:2]",
+ "value": 0.0333,
+ "provenance": {
+ "code": "120115"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]=[#6X1,#6X2:2]",
+ "value": -0.0631,
+ "provenance": {
+ "code": "120215"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150115"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150215"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]#[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150315"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]:[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150715"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]~[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150915"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X3ar5:2]",
+ "value": -0.0193,
+ "provenance": {
+ "code": "110123"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0374,
+ "provenance": {
+ "code": "110122"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0193,
+ "provenance": {
+ "code": "110123"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0374,
+ "provenance": {
+ "code": "110122"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.1582,
+ "provenance": {
+ "code": "110121"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1252,
+ "provenance": {
+ "code": "110124"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.1825,
+ "provenance": {
+ "code": "110125"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X3A$(*=[#6]):2]",
+ "value": 0.0024,
+ "provenance": {
+ "code": "110112"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": -0.05,
+ "provenance": {
+ "code": "110114"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X3$(*=[#7,#15]):2]",
+ "value": -0.0753,
+ "provenance": {
+ "code": "110113"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.0943,
+ "provenance": {
+ "code": "110117"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0073,
+ "provenance": {
+ "code": "110116"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X3:2]",
+ "value": 0.0024,
+ "provenance": {
+ "code": "110112"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X1,#6X2:2]",
+ "value": -0.0269,
+ "provenance": {
+ "code": "110115"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110111"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]=[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110211"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]#[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110311"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]:[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110711"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]~[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110911"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.2755,
+ "provenance": {
+ "code": "140233"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]-[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330133"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]=[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330233"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]#[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330333"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]:[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330733"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]~[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330933"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.189,
+ "provenance": {
+ "code": "140232"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]-[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320132"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]=[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320232"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]#[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320332"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]:[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320732"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]~[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320932"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#8:2]",
+ "value": 0.0202,
+ "provenance": {
+ "code": "230131"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#8:2]",
+ "value": 0.0677,
+ "provenance": {
+ "code": "230731"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]~[#8:2]",
+ "value": -0.15,
+ "provenance": {
+ "code": "230931"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#8:2]",
+ "value": -0.0059,
+ "provenance": {
+ "code": "220131"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#8:2]",
+ "value": 0.0202,
+ "provenance": {
+ "code": "230131"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#8:2]",
+ "value": 0.0677,
+ "provenance": {
+ "code": "230731"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]~[#8:2]",
+ "value": -0.15,
+ "provenance": {
+ "code": "230931"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#8:2]",
+ "value": -0.0059,
+ "provenance": {
+ "code": "220131"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#8:2]",
+ "value": -0.0517,
+ "provenance": {
+ "code": "210131"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#8:2]",
+ "value": -0.0985,
+ "provenance": {
+ "code": "240131"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#8:2]",
+ "value": -0.0467,
+ "provenance": {
+ "code": "240231"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]:[#8:2]",
+ "value": -0.0723,
+ "provenance": {
+ "code": "240731"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]-[#8:2]",
+ "value": -0.0543,
+ "provenance": {
+ "code": "250631"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#8:2]",
+ "value": 0.0441,
+ "provenance": {
+ "code": "120131"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]~[#8:2]",
+ "value": 0.1844,
+ "provenance": {
+ "code": "120931"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#8:2]",
+ "value": 0.0901,
+ "provenance": {
+ "code": "140131"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#8:2]",
+ "value": 0.2391,
+ "provenance": {
+ "code": "140231"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]~[#8:2]",
+ "value": 0.2653,
+ "provenance": {
+ "code": "140931"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#8:2]",
+ "value": 0.1336,
+ "provenance": {
+ "code": "130131"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]~[#8:2]",
+ "value": 0.3046,
+ "provenance": {
+ "code": "130931"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#8:2]",
+ "value": 0.1703,
+ "provenance": {
+ "code": "170131"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#8:2]",
+ "value": 0.1294,
+ "provenance": {
+ "code": "170731"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#8:2]",
+ "value": 0.337,
+ "provenance": {
+ "code": "170931"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#8:2]",
+ "value": 0.0451,
+ "provenance": {
+ "code": "160131"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#8:2]",
+ "value": -0.1518,
+ "provenance": {
+ "code": "160731"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#8:2]",
+ "value": 0.2797,
+ "provenance": {
+ "code": "160931"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#8:2]",
+ "value": 0.0441,
+ "provenance": {
+ "code": "120131"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]~[#8:2]",
+ "value": 0.1844,
+ "provenance": {
+ "code": "120931"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#8:2]",
+ "value": 0.0286,
+ "provenance": {
+ "code": "150131"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#8:2]",
+ "value": 0.2335,
+ "provenance": {
+ "code": "150231"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]~[#8:2]",
+ "value": 0.2549,
+ "provenance": {
+ "code": "150931"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#8:2]",
+ "value": 0.0718,
+ "provenance": {
+ "code": "110131"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]~[#8:2]",
+ "value": 0.1615,
+ "provenance": {
+ "code": "110931"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310131"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310231"
+ }
+ },
+ {
+ "smirks": "[#8:1]#[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310331"
+ }
+ },
+ {
+ "smirks": "[#8:1]:[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310731"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310931"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4175,
+ "provenance": {
+ "code": "230142"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3046,
+ "provenance": {
+ "code": "220142"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4175,
+ "provenance": {
+ "code": "230142"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3046,
+ "provenance": {
+ "code": "220142"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.2947,
+ "provenance": {
+ "code": "210142"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.1498,
+ "provenance": {
+ "code": "240142"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4287,
+ "provenance": {
+ "code": "240242"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4154,
+ "provenance": {
+ "code": "120142"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.482,
+ "provenance": {
+ "code": "140142"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.523,
+ "provenance": {
+ "code": "130142"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.6836,
+ "provenance": {
+ "code": "130242"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4543,
+ "provenance": {
+ "code": "170142"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3895,
+ "provenance": {
+ "code": "160142"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4154,
+ "provenance": {
+ "code": "120142"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3545,
+ "provenance": {
+ "code": "150142"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.715,
+ "provenance": {
+ "code": "150242"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4078,
+ "provenance": {
+ "code": "110142"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.2336,
+ "provenance": {
+ "code": "310142"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.2707,
+ "provenance": {
+ "code": "310242"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420142"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420242"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]#[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420342"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]:[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420742"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]~[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420942"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#15:2]",
+ "value": 0.2538,
+ "provenance": {
+ "code": "230141"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#15:2]",
+ "value": 0.1806,
+ "provenance": {
+ "code": "230741"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#15:2]",
+ "value": 0.1682,
+ "provenance": {
+ "code": "220141"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#15:2]",
+ "value": 0.2538,
+ "provenance": {
+ "code": "230141"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#15:2]",
+ "value": 0.1806,
+ "provenance": {
+ "code": "230741"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#15:2]",
+ "value": 0.1682,
+ "provenance": {
+ "code": "220141"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#15:2]",
+ "value": 0.2527,
+ "provenance": {
+ "code": "210141"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#15:2]",
+ "value": 0.1287,
+ "provenance": {
+ "code": "240141"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#15:2]",
+ "value": 0.0535,
+ "provenance": {
+ "code": "240241"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]:[#15:2]",
+ "value": 0.0456,
+ "provenance": {
+ "code": "240741"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#15:2]",
+ "value": 0.2986,
+ "provenance": {
+ "code": "120141"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#15:2]",
+ "value": 0.2828,
+ "provenance": {
+ "code": "140141"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#15:2]",
+ "value": 0.3529,
+ "provenance": {
+ "code": "130141"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#15:2]",
+ "value": 0.2496,
+ "provenance": {
+ "code": "130241"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#15:2]",
+ "value": 0.4597,
+ "provenance": {
+ "code": "170141"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#15:2]",
+ "value": 0.2464,
+ "provenance": {
+ "code": "170741"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#15:2]",
+ "value": 0.327,
+ "provenance": {
+ "code": "160141"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#15:2]",
+ "value": 0.224,
+ "provenance": {
+ "code": "160741"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#15:2]",
+ "value": 0.2986,
+ "provenance": {
+ "code": "120141"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#15:2]",
+ "value": 0.3987,
+ "provenance": {
+ "code": "150141"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#15:2]",
+ "value": 0.2579,
+ "provenance": {
+ "code": "110141"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#15:2]",
+ "value": 0.2229,
+ "provenance": {
+ "code": "310141"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#15:2]",
+ "value": 0.1315,
+ "provenance": {
+ "code": "310241"
+ }
+ },
+ {
+ "smirks": "[#8:1]:[#15:2]",
+ "value": 0.071,
+ "provenance": {
+ "code": "310741"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#15:2]",
+ "value": 0.2354,
+ "provenance": {
+ "code": "310941"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.2762,
+ "provenance": {
+ "code": "410142"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410141"
+ }
+ },
+ {
+ "smirks": "[#15:1]=[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410241"
+ }
+ },
+ {
+ "smirks": "[#15:1]#[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410341"
+ }
+ },
+ {
+ "smirks": "[#15:1]:[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410741"
+ }
+ },
+ {
+ "smirks": "[#15:1]~[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410941"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#16X4:2]",
+ "value": 0.3418,
+ "provenance": {
+ "code": "230153"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#16X4:2]",
+ "value": 0.3322,
+ "provenance": {
+ "code": "220153"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#16X4:2]",
+ "value": 0.3418,
+ "provenance": {
+ "code": "230153"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#16X4:2]",
+ "value": 0.3322,
+ "provenance": {
+ "code": "220153"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#16X4:2]",
+ "value": 0.3359,
+ "provenance": {
+ "code": "210153"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#16X4:2]",
+ "value": 0.2714,
+ "provenance": {
+ "code": "240153"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#16X4:2]",
+ "value": 0.4265,
+ "provenance": {
+ "code": "240253"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#16X4:2]",
+ "value": 0.4509,
+ "provenance": {
+ "code": "120153"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#16X4:2]",
+ "value": 0.484,
+ "provenance": {
+ "code": "140153"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#16X4:2]",
+ "value": 0.5617,
+ "provenance": {
+ "code": "140253"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#16X4:2]",
+ "value": 0.5077,
+ "provenance": {
+ "code": "130153"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X4:2]",
+ "value": 0.5169,
+ "provenance": {
+ "code": "170153"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X4:2]",
+ "value": 0.4445,
+ "provenance": {
+ "code": "160153"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#16X4:2]",
+ "value": 0.4509,
+ "provenance": {
+ "code": "120153"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#16X4:2]",
+ "value": 0.4018,
+ "provenance": {
+ "code": "150153"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#16X4:2]",
+ "value": 0.4608,
+ "provenance": {
+ "code": "110153"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#16X4:2]",
+ "value": 0.2093,
+ "provenance": {
+ "code": "310153"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#16X4:2]",
+ "value": 0.2792,
+ "provenance": {
+ "code": "310253"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#16X4:2]",
+ "value": 0.3228,
+ "provenance": {
+ "code": "310953"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530153"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]=[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530253"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]#[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530353"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]:[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530753"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]~[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530953"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#16X3:2]",
+ "value": 0.3657,
+ "provenance": {
+ "code": "220152"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#16X3:2]",
+ "value": 0.3657,
+ "provenance": {
+ "code": "220152"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#16X3:2]",
+ "value": 0.3531,
+ "provenance": {
+ "code": "210152"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#16X3:2]",
+ "value": 0.1731,
+ "provenance": {
+ "code": "240152"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#16X3:2]",
+ "value": 0.3764,
+ "provenance": {
+ "code": "240252"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#16X3:2]",
+ "value": 0.4307,
+ "provenance": {
+ "code": "120152"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#16X3:2]",
+ "value": 0.4319,
+ "provenance": {
+ "code": "140152"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#16X3:2]",
+ "value": 0.4447,
+ "provenance": {
+ "code": "140252"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#16X3:2]",
+ "value": 0.4296,
+ "provenance": {
+ "code": "130152"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X3:2]",
+ "value": 0.5416,
+ "provenance": {
+ "code": "170152"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X3:2]",
+ "value": 0.4285,
+ "provenance": {
+ "code": "160152"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#16X3:2]",
+ "value": 0.4307,
+ "provenance": {
+ "code": "120152"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#16X3:2]",
+ "value": 0.4586,
+ "provenance": {
+ "code": "150152"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#16X3:2]",
+ "value": 0.3052,
+ "provenance": {
+ "code": "150252"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#16X3:2]",
+ "value": 0.4263,
+ "provenance": {
+ "code": "110152"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#16X3:2]",
+ "value": 0.2152,
+ "provenance": {
+ "code": "310152"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#16X3:2]",
+ "value": 0.2718,
+ "provenance": {
+ "code": "310252"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#16X3:2]",
+ "value": 0.3916,
+ "provenance": {
+ "code": "310952"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#16X3:2]",
+ "value": 0.0675,
+ "provenance": {
+ "code": "420152"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]-[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520152"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]=[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520252"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]#[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520352"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]:[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520752"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]~[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520952"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#16X1,#16X2:2]",
+ "value": 0.2024,
+ "provenance": {
+ "code": "230151"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#16X1,#16X2:2]",
+ "value": 0.1565,
+ "provenance": {
+ "code": "230751"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#16X1,#16X2:2]",
+ "value": 0.1593,
+ "provenance": {
+ "code": "220151"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#16X1,#16X2:2]",
+ "value": 0.2024,
+ "provenance": {
+ "code": "230151"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#16X1,#16X2:2]",
+ "value": 0.1565,
+ "provenance": {
+ "code": "230751"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#16X1,#16X2:2]",
+ "value": 0.1593,
+ "provenance": {
+ "code": "220151"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#16X1,#16X2:2]",
+ "value": 0.0757,
+ "provenance": {
+ "code": "210151"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#16X1,#16X2:2]",
+ "value": 0.0315,
+ "provenance": {
+ "code": "240151"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#16X1,#16X2:2]",
+ "value": 0.1684,
+ "provenance": {
+ "code": "240251"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]:[#16X1,#16X2:2]",
+ "value": 0.0419,
+ "provenance": {
+ "code": "240751"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]-[#16X1,#16X2:2]",
+ "value": 0.1473,
+ "provenance": {
+ "code": "250651"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#16X1,#16X2:2]",
+ "value": 0.2406,
+ "provenance": {
+ "code": "120151"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]~[#16X1,#16X2:2]",
+ "value": 0.1879,
+ "provenance": {
+ "code": "120951"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#16X1,#16X2:2]",
+ "value": 0.1826,
+ "provenance": {
+ "code": "140151"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#16X1,#16X2:2]",
+ "value": 0.2834,
+ "provenance": {
+ "code": "140251"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]~[#16X1,#16X2:2]",
+ "value": 0.1713,
+ "provenance": {
+ "code": "140951"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#16X1,#16X2:2]",
+ "value": 0.2242,
+ "provenance": {
+ "code": "130151"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]~[#16X1,#16X2:2]",
+ "value": 0.1969,
+ "provenance": {
+ "code": "130951"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X1,#16X2:2]",
+ "value": 0.3273,
+ "provenance": {
+ "code": "170151"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#16X1,#16X2:2]",
+ "value": 0.3144,
+ "provenance": {
+ "code": "170751"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#16X1,#16X2:2]",
+ "value": 0.3476,
+ "provenance": {
+ "code": "170951"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X1,#16X2:2]",
+ "value": 0.2269,
+ "provenance": {
+ "code": "160151"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#16X1,#16X2:2]",
+ "value": 0.2699,
+ "provenance": {
+ "code": "160751"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#16X1,#16X2:2]",
+ "value": 0.2541,
+ "provenance": {
+ "code": "160951"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#16X1,#16X2:2]",
+ "value": 0.2406,
+ "provenance": {
+ "code": "120151"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]~[#16X1,#16X2:2]",
+ "value": 0.1879,
+ "provenance": {
+ "code": "120951"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#16X1,#16X2:2]",
+ "value": 0.2251,
+ "provenance": {
+ "code": "150151"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#16X1,#16X2:2]",
+ "value": 0.3429,
+ "provenance": {
+ "code": "150251"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]~[#16X1,#16X2:2]",
+ "value": 0.3281,
+ "provenance": {
+ "code": "150951"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#16X1,#16X2:2]",
+ "value": 0.1821,
+ "provenance": {
+ "code": "110151"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]~[#16X1,#16X2:2]",
+ "value": 0.0833,
+ "provenance": {
+ "code": "110951"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#16X1,#16X2:2]",
+ "value": 0.0442,
+ "provenance": {
+ "code": "310151"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#16X1,#16X2:2]",
+ "value": 0.1583,
+ "provenance": {
+ "code": "310251"
+ }
+ },
+ {
+ "smirks": "[#8:1]:[#16X1,#16X2:2]",
+ "value": 0.0983,
+ "provenance": {
+ "code": "310751"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#16X1,#16X2:2]",
+ "value": 0.153,
+ "provenance": {
+ "code": "310951"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#16X1,#16X2:2]",
+ "value": -0.3626,
+ "provenance": {
+ "code": "420151"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]=[#16X1,#16X2:2]",
+ "value": -0.563,
+ "provenance": {
+ "code": "420251"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#16X1,#16X2:2]",
+ "value": -0.1072,
+ "provenance": {
+ "code": "410151"
+ }
+ },
+ {
+ "smirks": "[#15:1]:[#16X1,#16X2:2]",
+ "value": 0.0587,
+ "provenance": {
+ "code": "410751"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#16X4:2]",
+ "value": 0.2971,
+ "provenance": {
+ "code": "510153"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]~[#16X4:2]",
+ "value": 0.5218,
+ "provenance": {
+ "code": "510953"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#16X3:2]",
+ "value": 0.2576,
+ "provenance": {
+ "code": "510152"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]=[#16X3:2]",
+ "value": 0.3295,
+ "provenance": {
+ "code": "510252"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510151"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]=[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510251"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]#[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510351"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]:[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510751"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]~[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510951"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#1:2]",
+ "value": -0.0497,
+ "provenance": {
+ "code": "230191"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#1:2]",
+ "value": -0.0865,
+ "provenance": {
+ "code": "220191"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#1:2]",
+ "value": -0.0497,
+ "provenance": {
+ "code": "230191"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#1:2]",
+ "value": -0.0865,
+ "provenance": {
+ "code": "220191"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#1:2]",
+ "value": -0.2048,
+ "provenance": {
+ "code": "210191"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#1:2]",
+ "value": -0.2444,
+ "provenance": {
+ "code": "240191"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]-[#1:2]",
+ "value": -0.1634,
+ "provenance": {
+ "code": "250191"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120191"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#1:2]",
+ "value": 0.0928,
+ "provenance": {
+ "code": "140191"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#1:2]",
+ "value": 0.1292,
+ "provenance": {
+ "code": "130191"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#1:2]",
+ "value": 0.1369,
+ "provenance": {
+ "code": "170191"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160191"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120191"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#1:2]",
+ "value": 0.0575,
+ "provenance": {
+ "code": "150191"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#1:2]",
+ "value": 0.0393,
+ "provenance": {
+ "code": "110191"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#1:2]",
+ "value": -0.201,
+ "provenance": {
+ "code": "310191"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#1:2]",
+ "value": -0.3756,
+ "provenance": {
+ "code": "420191"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#1:2]",
+ "value": -0.1593,
+ "provenance": {
+ "code": "410191"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#1:2]",
+ "value": -0.4588,
+ "provenance": {
+ "code": "530191"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]-[#1:2]",
+ "value": -0.404,
+ "provenance": {
+ "code": "520191"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#1:2]",
+ "value": -0.1718,
+ "provenance": {
+ "code": "510191"
+ }
+ },
+ {
+ "smirks": "[#1:1]-[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910191"
+ }
+ },
+ {
+ "smirks": "[#1:1]=[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910291"
+ }
+ },
+ {
+ "smirks": "[#1:1]#[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910391"
+ }
+ },
+ {
+ "smirks": "[#1:1]:[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910791"
+ }
+ },
+ {
+ "smirks": "[#1:1]~[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910991"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#14X4:2]",
+ "value": 0.1766,
+ "provenance": {
+ "code": "230161"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#14X4:2]",
+ "value": 0.1766,
+ "provenance": {
+ "code": "230161"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#14X4:2]",
+ "value": 0.1037,
+ "provenance": {
+ "code": "210161"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#14X4:2]",
+ "value": 0.115,
+ "provenance": {
+ "code": "240161"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#14X4:2]",
+ "value": 0.2128,
+ "provenance": {
+ "code": "120161"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#14X4:2]",
+ "value": 0.1938,
+ "provenance": {
+ "code": "160161"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#14X4:2]",
+ "value": 0.2128,
+ "provenance": {
+ "code": "120161"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#14X4:2]",
+ "value": 0.2343,
+ "provenance": {
+ "code": "150161"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#14X4:2]",
+ "value": 0.154,
+ "provenance": {
+ "code": "110161"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#14X4:2]",
+ "value": 0.0083,
+ "provenance": {
+ "code": "310161"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#14X4:2]",
+ "value": 0.0592,
+ "provenance": {
+ "code": "410161"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#14X4:2]",
+ "value": -0.0936,
+ "provenance": {
+ "code": "510161"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]-[#1:2]",
+ "value": -0.0258,
+ "provenance": {
+ "code": "610191"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]-[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610161"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]=[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610261"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]#[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610361"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]:[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610761"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]~[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610961"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#53:2]",
+ "value": 0.2067,
+ "provenance": {
+ "code": "220174"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#53:2]",
+ "value": 0.2067,
+ "provenance": {
+ "code": "220174"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#53:2]",
+ "value": 0.1898,
+ "provenance": {
+ "code": "210174"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#53:2]",
+ "value": 0.1171,
+ "provenance": {
+ "code": "240174"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#53:2]",
+ "value": 0.2728,
+ "provenance": {
+ "code": "120174"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#53:2]",
+ "value": 0.2601,
+ "provenance": {
+ "code": "140174"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#53:2]",
+ "value": 0.2752,
+ "provenance": {
+ "code": "130174"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#53:2]",
+ "value": 0.3528,
+ "provenance": {
+ "code": "170174"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#53:2]",
+ "value": 0.2859,
+ "provenance": {
+ "code": "160174"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#53:2]",
+ "value": 0.2728,
+ "provenance": {
+ "code": "120174"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#53:2]",
+ "value": 0.2886,
+ "provenance": {
+ "code": "150174"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#53:2]",
+ "value": 0.3009,
+ "provenance": {
+ "code": "110174"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#53:2]",
+ "value": 0.1712,
+ "provenance": {
+ "code": "310174"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#53:2]",
+ "value": 0.0181,
+ "provenance": {
+ "code": "410174"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#53:2]",
+ "value": -0.149,
+ "provenance": {
+ "code": "530174"
+ }
+ },
+ {
+ "smirks": "[#53:1]-[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740174"
+ }
+ },
+ {
+ "smirks": "[#53:1]=[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740274"
+ }
+ },
+ {
+ "smirks": "[#53:1]#[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740374"
+ }
+ },
+ {
+ "smirks": "[#53:1]:[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740774"
+ }
+ },
+ {
+ "smirks": "[#53:1]~[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740974"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#35:2]",
+ "value": 0.1802,
+ "provenance": {
+ "code": "230173"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#35:2]",
+ "value": 0.0838,
+ "provenance": {
+ "code": "220173"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#35:2]",
+ "value": 0.1802,
+ "provenance": {
+ "code": "230173"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#35:2]",
+ "value": 0.0838,
+ "provenance": {
+ "code": "220173"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#35:2]",
+ "value": 0.0876,
+ "provenance": {
+ "code": "210173"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#35:2]",
+ "value": 0.0192,
+ "provenance": {
+ "code": "240173"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#35:2]",
+ "value": 0.1257,
+ "provenance": {
+ "code": "120173"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#35:2]",
+ "value": 0.1106,
+ "provenance": {
+ "code": "140173"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#35:2]",
+ "value": 0.1253,
+ "provenance": {
+ "code": "130173"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#35:2]",
+ "value": 0.2312,
+ "provenance": {
+ "code": "170173"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#35:2]",
+ "value": 0.1401,
+ "provenance": {
+ "code": "160173"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#35:2]",
+ "value": 0.1257,
+ "provenance": {
+ "code": "120173"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#35:2]",
+ "value": 0.2338,
+ "provenance": {
+ "code": "150173"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#35:2]",
+ "value": 0.1274,
+ "provenance": {
+ "code": "110173"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#35:2]",
+ "value": 0.0699,
+ "provenance": {
+ "code": "310173"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#35:2]",
+ "value": -0.2425,
+ "provenance": {
+ "code": "420173"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#35:2]",
+ "value": -0.1309,
+ "provenance": {
+ "code": "410173"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#35:2]",
+ "value": -0.197,
+ "provenance": {
+ "code": "530173"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#35:2]",
+ "value": 0.1105,
+ "provenance": {
+ "code": "510173"
+ }
+ },
+ {
+ "smirks": "[#35:1]-[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730173"
+ }
+ },
+ {
+ "smirks": "[#35:1]=[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730273"
+ }
+ },
+ {
+ "smirks": "[#35:1]#[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730373"
+ }
+ },
+ {
+ "smirks": "[#35:1]:[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730773"
+ }
+ },
+ {
+ "smirks": "[#35:1]~[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730973"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#17:2]",
+ "value": 0.0642,
+ "provenance": {
+ "code": "230172"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#17:2]",
+ "value": -0.0015,
+ "provenance": {
+ "code": "220172"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#17:2]",
+ "value": 0.0642,
+ "provenance": {
+ "code": "230172"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#17:2]",
+ "value": -0.0015,
+ "provenance": {
+ "code": "220172"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#17:2]",
+ "value": -0.0369,
+ "provenance": {
+ "code": "210172"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#17:2]",
+ "value": -0.0603,
+ "provenance": {
+ "code": "240172"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#17:2]",
+ "value": 0.0844,
+ "provenance": {
+ "code": "120172"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#17:2]",
+ "value": 0.0486,
+ "provenance": {
+ "code": "140172"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#17:2]",
+ "value": 0.1123,
+ "provenance": {
+ "code": "130172"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#17:2]",
+ "value": 0.166,
+ "provenance": {
+ "code": "170172"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#17:2]",
+ "value": 0.0784,
+ "provenance": {
+ "code": "160172"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#17:2]",
+ "value": 0.0844,
+ "provenance": {
+ "code": "120172"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#17:2]",
+ "value": 0.0899,
+ "provenance": {
+ "code": "150172"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#17:2]",
+ "value": 0.0734,
+ "provenance": {
+ "code": "110172"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#17:2]",
+ "value": 0.0014,
+ "provenance": {
+ "code": "310172"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#17:2]",
+ "value": -0.3077,
+ "provenance": {
+ "code": "420172"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#17:2]",
+ "value": -0.2065,
+ "provenance": {
+ "code": "410172"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#17:2]",
+ "value": -0.2761,
+ "provenance": {
+ "code": "530172"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]-[#17:2]",
+ "value": -0.235,
+ "provenance": {
+ "code": "520172"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#17:2]",
+ "value": -0.026,
+ "provenance": {
+ "code": "510172"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]-[#17:2]",
+ "value": -0.0555,
+ "provenance": {
+ "code": "610172"
+ }
+ },
+ {
+ "smirks": "[#17:1]-[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720172"
+ }
+ },
+ {
+ "smirks": "[#17:1]=[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720272"
+ }
+ },
+ {
+ "smirks": "[#17:1]#[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720372"
+ }
+ },
+ {
+ "smirks": "[#17:1]:[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720772"
+ }
+ },
+ {
+ "smirks": "[#17:1]~[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720972"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#9:2]",
+ "value": 0.0561,
+ "provenance": {
+ "code": "230171"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#9:2]",
+ "value": -0.0155,
+ "provenance": {
+ "code": "220171"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#9:2]",
+ "value": 0.0561,
+ "provenance": {
+ "code": "230171"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#9:2]",
+ "value": -0.0155,
+ "provenance": {
+ "code": "220171"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#9:2]",
+ "value": -0.0204,
+ "provenance": {
+ "code": "210171"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#9:2]",
+ "value": -0.0554,
+ "provenance": {
+ "code": "240171"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#9:2]",
+ "value": 0.0625,
+ "provenance": {
+ "code": "120171"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#9:2]",
+ "value": 0.1115,
+ "provenance": {
+ "code": "140171"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#9:2]",
+ "value": 0.1055,
+ "provenance": {
+ "code": "130171"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#9:2]",
+ "value": 0.1402,
+ "provenance": {
+ "code": "170171"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#9:2]",
+ "value": 0.0349,
+ "provenance": {
+ "code": "160171"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#9:2]",
+ "value": 0.0625,
+ "provenance": {
+ "code": "120171"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#9:2]",
+ "value": 0.0021,
+ "provenance": {
+ "code": "150171"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#9:2]",
+ "value": 0.0713,
+ "provenance": {
+ "code": "110171"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#9:2]",
+ "value": 0.0375,
+ "provenance": {
+ "code": "310171"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#9:2]",
+ "value": -0.1976,
+ "provenance": {
+ "code": "420171"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#9:2]",
+ "value": -0.2769,
+ "provenance": {
+ "code": "410171"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#9:2]",
+ "value": -0.2041,
+ "provenance": {
+ "code": "530171"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#9:2]",
+ "value": -0.0547,
+ "provenance": {
+ "code": "510171"
+ }
+ },
+ {
+ "smirks": "[#9:1]-[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710171"
+ }
+ },
+ {
+ "smirks": "[#9:1]=[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710271"
+ }
+ },
+ {
+ "smirks": "[#9:1]#[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710371"
+ }
+ },
+ {
+ "smirks": "[#9:1]:[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710771"
+ }
+ },
+ {
+ "smirks": "[#9:1]~[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710971"
+ }
+ }
+ ]
+}
\ No newline at end of file
diff --git a/openff/recharge/data/bcc/openeye-am1-bcc.offxml b/openff/recharge/data/bcc/openeye-am1-bcc.offxml
new file mode 100644
index 0000000..a7e0048
--- /dev/null
+++ b/openff/recharge/data/bcc/openeye-am1-bcc.offxml
@@ -0,0 +1,599 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/scripts/convert-am1-bcc/convert_bccs_to_offxml.py b/scripts/convert-am1-bcc/convert_bccs_to_offxml.py
new file mode 100644
index 0000000..f48104d
--- /dev/null
+++ b/scripts/convert-am1-bcc/convert_bccs_to_offxml.py
@@ -0,0 +1,53 @@
+import click
+
+from openff.toolkit import ForceField
+from openff.units import unit
+from openff.recharge.charges.bcc import BCCCollection
+
+
+@click.command()
+@click.option(
+ "--input-file",
+ default="openeye-am1-bcc.json",
+ type=click.Path(exists=True, dir_okay=False, file_okay=True),
+ help="Input BCC collection (JSON)"
+)
+@click.option(
+ "--output-file",
+ default="openeye-am1-bcc.offxml",
+ type=click.Path(exists=False, dir_okay=False, file_okay=True),
+ help="Output BCC force field (offxml)"
+)
+@click.option(
+ "--partial-charge-method",
+ default="AM1-Mulliken",
+ type=click.Choice(["zeros", "AM1-Mulliken"]),
+ help=(
+ "Charge method to use in combination with the BCCs. "
+ "Use 'zeros' for debugging, 'AM1-Mulliken' for production."
+ )
+)
+def convert_bccs_to_offxml(
+ input_file,
+ output_file,
+ partial_charge_method,
+):
+ collection = BCCCollection.parse_file(input_file)
+ ff = ForceField()
+
+ ff.get_parameter_handler("Electrostatics")
+ handler = ff.get_parameter_handler("ChargeIncrementModel")
+ handler.partial_charge_method = partial_charge_method
+
+ for parameter in collection.parameters[::-1]:
+ handler.add_parameter({
+ "smirks": parameter.smirks,
+ "charge_increment": [parameter.value * unit.elementary_charge],
+ "id": parameter.provenance["code"]
+ })
+
+ ff.to_file(output_file)
+
+
+if __name__ == "__main__":
+ convert_bccs_to_offxml()
diff --git a/scripts/convert-am1-bcc/generate_original_am1bcc.py b/scripts/convert-am1-bcc/generate_original_am1bcc.py
new file mode 100644
index 0000000..b700558
--- /dev/null
+++ b/scripts/convert-am1-bcc/generate_original_am1bcc.py
@@ -0,0 +1,306 @@
+"""This script converts the original AM1BCC values [1]_ into the data model expected by
+this framework.
+
+References
+----------
+[1] Jakalian, A., Jack, D. B., & Bayly, C. I. (2002). Fast, efficient generation of
+ high-quality atomic charges. AM1-BCC model: II. Parameterization and validation.
+ Journal of computational chemistry, 23(16), 1623–1641.
+"""
+import click
+import json
+import itertools
+import logging
+
+import numpy as np
+import pandas as pd
+from openeye import oechem
+
+from openff.recharge.charges.bcc import BCCParameter
+
+logging.basicConfig()
+logger = logging.getLogger(__name__)
+
+
+GENERAL_ATOM_CODES = {
+ # from more general to more specific
+ # patterns will get matched with more specific ones so order is important!
+ "X": {
+ # === HALOGENS ===
+ # F1 Fluorine
+ "71": [r"[#9:1]"],
+ # Cl1 Chlorine
+ "72": [r"[#17:1]"],
+ # Br1 Bromine
+ "73": [r"[#35:1]"],
+ # I1 Iodine
+ "74": [r"[#53:1]"],
+ # === OTHER ===
+ # Si4 Tetravalent silicon
+ "61": [r"[#14X4:1]"],
+ # H1 Hydrogen
+ "91": [r"[#1:1]"],
+ },
+ "S": {
+ # === SULFUR ===
+ # S1,2 Univalent or divalent sulfur
+ "51": [r"[#16X1:1]", "[#16X2:1]"],
+ # S3 Trivalent sulfur
+ "52": [r"[#16X3:1]"],
+ # S4 Tetravalent sulfur
+ "53": [r"[#16X4:1]"],
+ },
+ "P": {
+ # === PHOSPHORUS ===
+ # P2,3 Divalent or trivalent phosphorus
+ # "41": [r"[#15:1]", "[#15X2:1]", "[15X1:1]", "[#15X3:1]"],
+ "41": [r"[#15:1]"],
+ # P3,4 Trivalent or tetravalent double-bonded phosphorus
+ # "42": [r"[15X4:1]", "[#15X3;$(*=[*]):1]"],
+ "42": [r"[#15X4,#15X3$(*=[*]):1]"],
+ },
+ "O": {
+ # === OXYGEN ===
+ # O1,2 Univalent or divalent oxygen
+ # "31": [r"[#8:1]", "[#8X1:1]", "[#8X2:1]"],
+ "31": [r"[#8:1]"],
+ # O1ester,acid Double-bonded oxygen in an ester or acid
+ "32": [r"[#8X1$(*=[#6X3]-[#8X2]):1]"],
+ # O1lact Double-bonded oxygen in a lactone or lactam
+ "33": [r"[#8X1$(*=[#6r]@[#7r,#8r]):1]"],
+ },
+ "C": {
+ # === CARBON ===
+ # C4 Tetravalent carbon
+ "11": [r"[#6X4:1]"],
+ # C1,2 Univalent or divalent carbon
+ "15": [r"[#6X1:1]", "[#6X2:1]"],
+ # C3=C Trivalent carbon, double bonded to carbon
+ "12": [r"[#6X3:1]"],
+ # Car Aromatic carbon
+ "16": [
+ r"[#6a:1]",
+ # or planar ring with two continuous single bonds and at least two double bonds
+ r"[#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]",
+ ],
+ # Carlp Aromatic carbon bonded to an aromatic oxygen or nitrogen with a lone pair
+ "17": [
+ r"[#6aX3$(*~[#7aX2,#8aX2]):1]",
+ r"[#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]",
+ ],
+ # C3=N,P Trivalent carbon, double bonded to nitrogen or phosphorus
+ "13": [
+ r"[#6X3$(*=[#7,#15]):1]",
+ ],
+ # C3=O,S Trivalent carbon, double bonded to oxygen or sulfur
+ "14": [r"[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]"],
+ "12b": [r"[#6X3A$(*=[#6]):1]"],
+ },
+ "N": {
+ # === NITROGEN ===
+ # N1,2 Univalent or cationic divalent nitrogen
+ "25": [r"[#7:1]", r"[#7X1,#7X2+1:1]"],
+ # N2 Neutral divalent nitrogen
+ "24": [r"[#7X2+0,#7X2-1ar5:1]"],
+ # N2,3,4 Amine nitrogen
+ "21": [
+ r"[#7X4:1]",
+ r"[#7X3:1]",
+ r"[#7X2-1A:1]",
+ ], # "[#7X2$([*](-,:[*])-,:[*]):1]"],
+ # N3deloc Trivalent nitrogen with a delocalized lone pair
+ "22": [
+ r"[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]", # N2-C(=O,S),
+ ],
+ "23": [
+ r"[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]):1]",
+ # "[#7X3R$([*](-[!#1&!])(-,:[R]=,:[R])-,:[R]=,:[R]):1]",
+ r"[#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]):1]",
+ r"[#7X3+1:1]",
+ r"[#7X3$([*](~[#8X1])~[#8X1]):1]",
+ # "[#7X3$([*]~[#7X2]=[#7X3]):1]",
+ r"[#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]",
+ ],
+ "22b": [
+ r"[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]", # amide
+ # "[#7X3+0$(*-[#6X3$(*(=[#8X2+1]-[#7X2-1])-[!#8&!#16])]):1]",
+ ],
+ "23b": [
+ r"[#7X3ar5:1]",
+ ],
+ },
+}
+
+SPECIFIC_PATTERNS = {
+ # P-O
+ r"[#8X1-1:1]~[#15&!$(*=*):2]": "310941",
+ r"[#8X2:1]-[#15X4+0,#15X3;!$(*=*):2]": "310141",
+ r"[#8X1:1]-,=[#15X4$([*](-[#8X1-1])-[#8X1-1,#8X2,#16X2]):2]": "310942",
+ r"[#8X1-1:1]-[#15X4$([*](=[#8X1])-[#8X1-1]):2]": "310942",
+ r"[#8X1-1:1]-,:[#15X4$([*](-[#8X1-1])(-[#8X1-1])=[#8]):2]": "310942",
+ r"[#8X1:1]=[#15X4$([*](-[#8X1-1])(-[#6])-[#6,#1]):2]": "310942",
+ # ...
+ # 'Delocalised' S-O
+ r"[#16X1,#16X2;$(*=[#8X1]);$(*-[#8X1-1]):2]~[#8X1:1]": "310951",
+ r"[#16X3$(*=[#8X1]);$(*-[#8X1-1]):2]~[#8X1:1]": "310952",
+ r"[#16X4$(*~[#8X1]);$(*-[#8X1-1]):2]~[#8X1:1]": "310953",
+ # 'Delocalised' S-S
+ r"[#16X1-1$([*]-S),#16X1+0$([*]=S):1]-,=[#16X4:2]": "510953",
+ # 'Delocalised' S-C
+ r"[#6a:1]-[#16X1-1:2]": "160951",
+ r"[#6a$(*~[#7aX2,#8aX2]):1]-[#16X1-1:2]": "170951",
+ r"[#6X3:1](~[#8X1,#16X1])(~[#16X1:2])": "140951",
+ r"[#6X3$(*=[#7,#15]):1]-[#16X1-1:2]": "130951",
+ r"[#6X3$(*=[#6]):1]-[#16X1-1:2]": "120951",
+ r"[#6X1,#6X2:1]-[#16X1-1:2]": "150951",
+ r"[#6X1,#6X2$([*]=[#8,#16]):1]=[#16:2]": "150951",
+ r"[#6X4:1]-[#16X1-1:2]": "110951",
+ # 'Delocalised' C-O
+ r"[#6a:1]-[#8X1-1:2]": "160931",
+ r"[#6a$(*~[#7aX2,#8aX2]):1]-[#8X1-1:2]": "170931",
+ r"[#6X3:1](~[#8X1,#16X1])(~[#8X1:2])": "140931",
+ r"[#6X3$(*=[#7,#15]):1]-[#8X1-1:2]": "130931",
+ r"[#6X3$(*=[#6]):1]-[#8X1-1:2]": "120931",
+ r"[#6X1,#6X2:1]-[#8X1-1:2]": "150931",
+ r"[#6X2$([*]=[#8,#16]):1]=[#8X1:2]": "150931",
+ r"[#6X4:1]-[#8X1-1:2]": "110931",
+ # 'Delocalised' N-O
+ r"[#7X2+0:1]-[#8X1-1:2]": "240631",
+ r"[#7X3+1:1]-[#8X1-1:2]": "230631",
+ (
+ r"[#7X4+1,#7X3+0$([*]-[#6X3]=,:[#7X2,#6X3]),#7X3+0$([*]-[#6X3]-,=,:[#7a,#6a]),"
+ r"#7X3+0$(*-[#6X4,#1]),#7X3+0$([*](-[#7X3])-[#7X3]),"
+ r"#7X3+0$([*](-[#8])-[#8]):1]-[#8X1-1:2]"
+ ): "210631",
+ r"[#7X3+0$(*-[#6X3$(*=[#8,#16])]):1]-[#8X1-1:2]": "220631",
+ (
+ r"[$([#7X3](-[#8X1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]),"
+ r"$([#7X3](-[#8X1])-[#8X1]):1]~[#8X1:2]"
+ ): "230931",
+}
+
+GENERAL_BOND_CODES = {
+ "09": "~", # Single bond with charge or delocalized bond
+ "08": ":", # 'Double' aromatic Bond
+ "07": ":", # 'Single' aromatic Bond
+ "06": "-", # 'Single' Dative bond
+ "03": "#", # Triple bond
+ "02": "=", # Double bond
+ "01": "-", # Single bond
+}
+
+BCC_OVERRIDES = {
+ "110112": 0.0024,
+ "120114": -0.0172,
+}
+
+
+def build_bccs(
+ bcc_value_file: str = "am1bcc.csv",
+):
+ bcc_frame = pd.read_csv(bcc_value_file)
+ bcc_frame[r"Code"] = bcc_frame[r"Code"].astype(str)
+ bcc_frame[r"BCC"] = bcc_frame[r"BCC"].round(4)
+
+ BCC_VALUES = dict(zip(bcc_frame[r"Code"], bcc_frame[r"BCC"]))
+ BCC_VALUES.update(BCC_OVERRIDES)
+
+ flat_atom_codes = {}
+ for element_smirks in GENERAL_ATOM_CODES.values():
+ for atom_code, all_atom_smirks in element_smirks.items():
+ not_atom_map = [smirks[1:-3] for smirks in all_atom_smirks]
+ final_smirks = f"[{','.join(not_atom_map)}:1]"
+ flat_atom_codes[final_smirks] = atom_code[:2]
+
+ # create bcc patterns from less to more specific
+ bcc_patterns = []
+ for (atom_smirks1, atom_code1), (
+ atom_smirks2,
+ atom_code2,
+ ) in itertools.combinations_with_replacement(flat_atom_codes.items(), 2):
+ for bond_code, bond_smirks in GENERAL_BOND_CODES.items():
+ smirks = atom_smirks1 + bond_smirks + atom_smirks2.replace(":1", ":2")
+ code = atom_code1 + bond_code + atom_code2
+ bcc_patterns.append((smirks, code))
+
+ if atom_smirks2 != atom_smirks1:
+ smirks2 = atom_smirks2 + bond_smirks + atom_smirks1.replace(":1", ":2")
+ code2 = atom_code2 + bond_code + atom_code1
+ bcc_patterns.append((smirks2, code2))
+
+ for smirks, code in SPECIFIC_PATTERNS.items():
+ bcc_patterns.append((smirks, code))
+
+ # create BCCs from more to less specific
+ bond_charge_corrections = []
+ unique_patterns = set()
+ for smirks, code in bcc_patterns[::-1]:
+ if smirks in unique_patterns:
+ continue
+ if code not in BCC_VALUES:
+ if code[:2] == code[-2:]:
+ value = 0
+ else:
+ continue
+ else:
+ value = BCC_VALUES[code]
+
+ # Validate the smirks
+ query = oechem.OEQMol()
+ assert oechem.OEParseSmarts(query, smirks)
+
+ bcc = BCCParameter(smirks=smirks, value=value, provenance={"code": code})
+ bond_charge_corrections.append(bcc)
+ unique_patterns.add(smirks)
+
+ # TODO: reverse if we reverse the order of BCCs to go from less to more specific
+ return bond_charge_corrections[::-1]
+
+
+@click.command()
+@click.option(
+ "--bcc-value-file",
+ default="am1bcc.csv",
+ help="The name of the file containing the BCC values.",
+)
+@click.option(
+ "--output-file",
+ default="openeye-am1-bcc.json",
+ help="The name of the output file to write the BCCs to.",
+)
+def create_openeye_bccs(
+ bcc_value_file: str = "am1bcc.csv",
+ output_file: str = "openeye-am1-bcc.json",
+):
+ bcc_parameters = build_bccs(bcc_value_file=bcc_value_file)
+
+ # Remove duplicate parameters caused by the duplication of the aromatic
+ # bond type.
+ bcc_parameters_per_smirks = {}
+ unique_bcc_parameters = []
+
+ for bcc_parameter in bcc_parameters:
+ if bcc_parameter.smirks in bcc_parameters_per_smirks:
+ code = bcc_parameter.provenance[r"code"]
+ assert np.isclose(
+ bcc_parameter.value,
+ bcc_parameters_per_smirks[bcc_parameter.smirks].value,
+ ), (bcc_parameter, bcc_parameters_per_smirks[bcc_parameter.smirks])
+ is_aromatic = code[2:4] in [r"07", "08"]
+ is_self_to_self = code[:2] == code[-2:]
+ assert is_aromatic or is_self_to_self, bcc_parameter
+ continue
+ unique_bcc_parameters.append(bcc_parameter)
+ bcc_parameters_per_smirks[bcc_parameter.smirks] = bcc_parameter
+
+ with open(output_file, "w") as f:
+ json.dump(
+ # reverse for now while recharge still goes from more to less specific
+ {"parameters": [bcc.dict() for bcc in bcc_parameters][::-1]},
+ f,
+ indent=4,
+ )
+
+
+if __name__ == "__main__":
+ create_openeye_bccs()
diff --git a/scripts/convert-am1-bcc/convert.py b/scripts/convert-am1-bcc/legacy/convert.py
similarity index 100%
rename from scripts/convert-am1-bcc/convert.py
rename to scripts/convert-am1-bcc/legacy/convert.py
diff --git a/scripts/convert-am1-bcc/legacy/original-am1-bcc.json b/scripts/convert-am1-bcc/legacy/original-am1-bcc.json
new file mode 100644
index 0000000..7b85542
--- /dev/null
+++ b/scripts/convert-am1-bcc/legacy/original-am1-bcc.json
@@ -0,0 +1 @@
+[{"smirks": "[#6X4:1]-[#16X1-1:2]", "value": 0.0833, "provenance": {"code": "110951"}}, {"smirks": "[#6X1,#6X2:1]-[#16X1-1:2]", "value": 0.3281, "provenance": {"code": "150951"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#16X1-1:2]", "value": 0.1879, "provenance": {"code": "120951"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#16X1-1:2]", "value": 0.1969, "provenance": {"code": "130951"}}, {"smirks": "[#6X3:1](~[#8X1,#16X1])(~[#16X1:2])", "value": 0.1713, "provenance": {"code": "140951"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#16X1-1:2]", "value": 0.3476, "provenance": {"code": "170951"}}, {"smirks": "[#6a:1]-[#16X1-1:2]", "value": 0.2541, "provenance": {"code": "160951"}}, {"smirks": "[$([#7X3](-[#8X1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]~[#8X1:2]", "value": -0.15, "provenance": {"code": "230931"}}, {"smirks": "[#7X3+1:1]-[#8X1-1:2]", "value": 0.1317, "provenance": {"code": "230631"}}, {"smirks": "[#7X3$(*-[#6X3$(*=[#8])]):1]-[#8X1-1:2]", "value": 0.0465, "provenance": {"code": "220631"}}, {"smirks": "[#7X4+1:1]-[#8X1-1:2]", "value": -0.1168, "provenance": {"code": "210631"}}, {"smirks": "[#7X1,#7X2+1:1]-[#8X1-1:2]", "value": -0.0543, "provenance": {"code": "250631"}}, {"smirks": "[#7X2+0:1]-[#8X1-1:2]", "value": -0.0817, "provenance": {"code": "240631"}}, {"smirks": "[#6X4:1]-[#8X1-1:2]", "value": 0.1615, "provenance": {"code": "110931"}}, {"smirks": "[#6X1,#6X2:1]-[#8X1-1:2]", "value": 0.2549, "provenance": {"code": "150931"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#8X1-1:2]", "value": 0.1844, "provenance": {"code": "120931"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#8X1-1:2]", "value": 0.3046, "provenance": {"code": "130931"}}, {"smirks": "[#6X3:1](~[#8X1,#16X1])(~[#8X1:2])", "value": 0.2653, "provenance": {"code": "140931"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#8X1-1:2]", "value": 0.337, "provenance": {"code": "170931"}}, {"smirks": "[#6a:1]-[#8X1-1:2]", "value": 0.2797, "provenance": {"code": "160931"}}, {"smirks": "[#6X4:1]-[#6X4:2]", "value": 0.0, "provenance": {"code": "110111"}}, {"smirks": "[#6X4:1]-[#6X1,#6X2:2]", "value": -0.0269, "provenance": {"code": "110115"}}, {"smirks": "[#6X4:1]-[#6X3$(*=[#6]):2]", "value": 0.0024, "provenance": {"code": "110112"}}, {"smirks": "[#6X4:1]-[#6X3$(*=[#7,#15]):2]", "value": -0.0753, "provenance": {"code": "110113"}}, {"smirks": "[#6X4:1]-[#6X3$(*=[#8,#16]):2]", "value": -0.05, "provenance": {"code": "110114"}}, {"smirks": "[#6X4:1]-[#6a$(*~[#7aX2,#8aX2]):2]", "value": -0.0943, "provenance": {"code": "110117"}}, {"smirks": "[#6X4:1]-[#6a:2]", "value": 0.0073, "provenance": {"code": "110116"}}, {"smirks": "[#6X4:1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": -0.0193, "provenance": {"code": "110123"}}, {"smirks": "[#6X4:1]-[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):2]", "value": 0.0374, "provenance": {"code": "110122"}}, {"smirks": "[#6X4:1]-[#7X4,#7X3,#7X2-1:2]", "value": 0.1582, "provenance": {"code": "110121"}}, {"smirks": "[#6X4:1]-[#7X1,#7X2+1:2]", "value": 0.1825, "provenance": {"code": "110125"}}, {"smirks": "[#6X4:1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.1252, "provenance": {"code": "110124"}}, {"smirks": "[#6X4:1]-[#8X1,#8X2:2]", "value": 0.0718, "provenance": {"code": "110131"}}, {"smirks": "[#6X4:1]-[#16X4:2]", "value": 0.4608, "provenance": {"code": "110153"}}, {"smirks": "[#6X4:1]-[#16X3:2]", "value": 0.4263, "provenance": {"code": "110152"}}, {"smirks": "[#6X4:1]-[#16X1,#16X2:2]", "value": 0.1821, "provenance": {"code": "110151"}}, {"smirks": "[#6X4:1]-[#14X4:2]", "value": 0.154, "provenance": {"code": "110161"}}, {"smirks": "[#6X4:1]-[#9:2]", "value": 0.0713, "provenance": {"code": "110171"}}, {"smirks": "[#6X4:1]-[#17:2]", "value": 0.0734, "provenance": {"code": "110172"}}, {"smirks": "[#6X4:1]-[#35:2]", "value": 0.1274, "provenance": {"code": "110173"}}, {"smirks": "[#6X4:1]-[#53:2]", "value": 0.3009, "provenance": {"code": "110174"}}, {"smirks": "[#6X4:1]-[#1:2]", "value": 0.0393, "provenance": {"code": "110191"}}, {"smirks": "[#6X1,#6X2:1]-[#6X1,#6X2:2]", "value": 0.0, "provenance": {"code": "150115"}}, {"smirks": "[#6X1,#6X2:1]-[#6a$(*~[#7aX2,#8aX2]):2]", "value": -0.107, "provenance": {"code": "150117"}}, {"smirks": "[#6X1,#6X2:1]-[#6a:2]", "value": 0.004, "provenance": {"code": "150116"}}, {"smirks": "[#6X1,#6X2:1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": -0.0543, "provenance": {"code": "150123"}}, {"smirks": "[#6X1,#6X2:1]-[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):2]", "value": 0.0062, "provenance": {"code": "150122"}}, {"smirks": "[#6X1,#6X2:1]-[#7X4,#7X3,#7X2-1:2]", "value": 0.0558, "provenance": {"code": "150121"}}, {"smirks": "[#6X1,#6X2:1]-[#7X1,#7X2+1:2]", "value": 0.0798, "provenance": {"code": "150125"}}, {"smirks": "[#6X1,#6X2:1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.052, "provenance": {"code": "150124"}}, {"smirks": "[#6X1,#6X2:1]-[#8X1,#8X2:2]", "value": 0.0286, "provenance": {"code": "150131"}}, {"smirks": "[#6X1,#6X2:1]-[#16X4:2]", "value": 0.4018, "provenance": {"code": "150153"}}, {"smirks": "[#6X1,#6X2:1]-[#16X3:2]", "value": 0.4586, "provenance": {"code": "150152"}}, {"smirks": "[#6X1,#6X2:1]-[#16X1,#16X2:2]", "value": 0.2251, "provenance": {"code": "150151"}}, {"smirks": "[#6X1,#6X2:1]-[#14X4:2]", "value": 0.2343, "provenance": {"code": "150161"}}, {"smirks": "[#6X1,#6X2:1]-[#9:2]", "value": 0.0021, "provenance": {"code": "150171"}}, {"smirks": "[#6X1,#6X2:1]-[#17:2]", "value": 0.0899, "provenance": {"code": "150172"}}, {"smirks": "[#6X1,#6X2:1]-[#35:2]", "value": 0.2338, "provenance": {"code": "150173"}}, {"smirks": "[#6X1,#6X2:1]-[#53:2]", "value": 0.2886, "provenance": {"code": "150174"}}, {"smirks": "[#6X1,#6X2:1]-[#1:2]", "value": 0.0575, "provenance": {"code": "150191"}}, {"smirks": "[#6X1,#6X2:1]=[#6X1,#6X2:2]", "value": 0.0, "provenance": {"code": "150215"}}, {"smirks": "[#6X1,#6X2:1]=[#7X2+0,#7X2-1ar5:2]", "value": 0.2204, "provenance": {"code": "150224"}}, {"smirks": "[#6X1,#6X2:1]=[#8X1,#8X2:2]", "value": 0.2335, "provenance": {"code": "150231"}}, {"smirks": "[#6X1,#6X2:1]=[#16X3:2]", "value": 0.3052, "provenance": {"code": "150252"}}, {"smirks": "[#6X1,#6X2:1]=[#16X1,#16X2:2]", "value": 0.3429, "provenance": {"code": "150251"}}, {"smirks": "[#6X1,#6X2:1]#[#6X1,#6X2:2]", "value": 0.0, "provenance": {"code": "150315"}}, {"smirks": "[#6X1,#6X2:1]#[#7X1,#7X2+1:2]", "value": 0.3258, "provenance": {"code": "150325"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#6X1,#6X2:2]", "value": 0.0333, "provenance": {"code": "120115"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#6X3$(*=[#6]):2]", "value": 0.0, "provenance": {"code": "120112"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#6X3$(*=[#7,#15]):2]", "value": -0.0866, "provenance": {"code": "120113"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#6X3$(*=[#8,#16]):2]", "value": -0.0172, "provenance": {"code": "120114"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#6a$(*~[#7aX2,#8aX2]):2]", "value": -0.1098, "provenance": {"code": "120117"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#6a:2]", "value": 0.0118, "provenance": {"code": "120116"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": -0.0271, "provenance": {"code": "120123"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):2]", "value": 0.0026, "provenance": {"code": "120122"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#7X4,#7X3,#7X2-1:2]", "value": 0.082, "provenance": {"code": "120121"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#7X1,#7X2+1:2]", "value": 0.4897, "provenance": {"code": "120125"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.1406, "provenance": {"code": "120124"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#8X1,#8X2:2]", "value": 0.0441, "provenance": {"code": "120131"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#16X4:2]", "value": 0.4509, "provenance": {"code": "120153"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#16X3:2]", "value": 0.4307, "provenance": {"code": "120152"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#16X1,#16X2:2]", "value": 0.2406, "provenance": {"code": "120151"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#14X4:2]", "value": 0.2128, "provenance": {"code": "120161"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#9:2]", "value": 0.0625, "provenance": {"code": "120171"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#17:2]", "value": 0.0844, "provenance": {"code": "120172"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#35:2]", "value": 0.1257, "provenance": {"code": "120173"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#53:2]", "value": 0.2728, "provenance": {"code": "120174"}}, {"smirks": "[#6X3$(*=[#6]):1]-[#1:2]", "value": 0.0, "provenance": {"code": "120191"}}, {"smirks": "[#6X3$(*=[#6]):1]=[#6X1,#6X2:2]", "value": -0.0631, "provenance": {"code": "120215"}}, {"smirks": "[#6X3$(*=[#6]):1]=[#6X3$(*=[#6]):2]", "value": 0.0, "provenance": {"code": "120212"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#6X1,#6X2:2]", "value": 0.0302, "provenance": {"code": "130115"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#6X3$(*=[#7,#15]):2]", "value": 0.0, "provenance": {"code": "130113"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#6X3$(*=[#8,#16]):2]", "value": 0.0693, "provenance": {"code": "130114"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#6a$(*~[#7aX2,#8aX2]):2]", "value": -0.0297, "provenance": {"code": "130117"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#6a:2]", "value": 0.0839, "provenance": {"code": "130116"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": 0.0388, "provenance": {"code": "130123"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):2]", "value": 0.0069, "provenance": {"code": "130122"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#7X4,#7X3,#7X2-1:2]", "value": 0.1522, "provenance": {"code": "130121"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#7X1,#7X2+1:2]", "value": 0.2406, "provenance": {"code": "130125"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.2193, "provenance": {"code": "130124"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#8X1,#8X2:2]", "value": 0.1336, "provenance": {"code": "130131"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#16X4:2]", "value": 0.5077, "provenance": {"code": "130153"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#16X3:2]", "value": 0.4296, "provenance": {"code": "130152"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#16X1,#16X2:2]", "value": 0.2242, "provenance": {"code": "130151"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#9:2]", "value": 0.1055, "provenance": {"code": "130171"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#17:2]", "value": 0.1123, "provenance": {"code": "130172"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#35:2]", "value": 0.1253, "provenance": {"code": "130173"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#53:2]", "value": 0.2752, "provenance": {"code": "130174"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]-[#1:2]", "value": 0.1292, "provenance": {"code": "130191"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]=[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": 0.0547, "provenance": {"code": "130223"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]=[#7X1,#7X2+1:2]", "value": 0.1624, "provenance": {"code": "130225"}}, {"smirks": "[#6X3$(*=[#7,#15]):1]=[#7X2+0,#7X2-1ar5:2]", "value": 0.2877, "provenance": {"code": "130224"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#6X1,#6X2:2]", "value": -0.0308, "provenance": {"code": "140115"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#6X3$(*=[#8,#16]):2]", "value": 0.0, "provenance": {"code": "140114"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#6a$(*~[#7aX2,#8aX2]):2]", "value": -0.0895, "provenance": {"code": "140117"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#6a:2]", "value": 0.0206, "provenance": {"code": "140116"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": -0.0432, "provenance": {"code": "140123"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):2]", "value": 0.067, "provenance": {"code": "140122"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#7X1,#7X2+1:2]", "value": 0.007, "provenance": {"code": "140125"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.1394, "provenance": {"code": "140124"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#8X1,#8X2:2]", "value": 0.0901, "provenance": {"code": "140131"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#16X4:2]", "value": 0.484, "provenance": {"code": "140153"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#16X3:2]", "value": 0.4319, "provenance": {"code": "140152"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#16X1,#16X2:2]", "value": 0.1826, "provenance": {"code": "140151"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#9:2]", "value": 0.1115, "provenance": {"code": "140171"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#17:2]", "value": 0.0486, "provenance": {"code": "140172"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#35:2]", "value": 0.1106, "provenance": {"code": "140173"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#53:2]", "value": 0.2601, "provenance": {"code": "140174"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]-[#1:2]", "value": 0.0928, "provenance": {"code": "140191"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]=[#8X1$(*=[#6r]@[#7r,#8r]):2]", "value": 0.2755, "provenance": {"code": "140233"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]=[#8X1$(*=[#6X3]-[#8X2]):2]", "value": 0.189, "provenance": {"code": "140232"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]=[#8X1,#8X2:2]", "value": 0.2391, "provenance": {"code": "140231"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]=[#16X4:2]", "value": 0.5617, "provenance": {"code": "140253"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]=[#16X3:2]", "value": 0.4447, "provenance": {"code": "140252"}}, {"smirks": "[#6X3$(*=[#8,#16]):1]=[#16X1,#16X2:2]", "value": 0.2834, "provenance": {"code": "140251"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#6a$(*~[#7aX2,#8aX2]):2]", "value": 0.0, "provenance": {"code": "170117"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": 0.0635, "provenance": {"code": "170123"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):2]", "value": 0.0799, "provenance": {"code": "170122"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#7X4,#7X3,#7X2-1:2]", "value": 0.1929, "provenance": {"code": "170121"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#7X1,#7X2+1:2]", "value": 0.21, "provenance": {"code": "170125"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.219, "provenance": {"code": "170124"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#8X1,#8X2:2]", "value": 0.1703, "provenance": {"code": "170131"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#16X4:2]", "value": 0.5169, "provenance": {"code": "170153"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#16X3:2]", "value": 0.5416, "provenance": {"code": "170152"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#16X1,#16X2:2]", "value": 0.3273, "provenance": {"code": "170151"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#9:2]", "value": 0.1402, "provenance": {"code": "170171"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#17:2]", "value": 0.166, "provenance": {"code": "170172"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#35:2]", "value": 0.2312, "provenance": {"code": "170173"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#53:2]", "value": 0.3528, "provenance": {"code": "170174"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#1:2]", "value": 0.1369, "provenance": {"code": "170191"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]:[#6a$(*~[#7aX2,#8aX2]):2]", "value": 0.0, "provenance": {"code": "170717"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]:[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": 0.0885, "provenance": {"code": "170723"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]:[#7X2+0,#7X2-1ar5:2]", "value": 0.263, "provenance": {"code": "170724"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]:[#8X1,#8X2:2]", "value": 0.1294, "provenance": {"code": "170731"}}, {"smirks": "[#6a$(*~[#7aX2,#8aX2]):1]:[#16X1,#16X2:2]", "value": 0.3144, "provenance": {"code": "170751"}}, {"smirks": "[#6a:1]-[#6a$(*~[#7aX2,#8aX2]):2]", "value": -0.1075, "provenance": {"code": "160117"}}, {"smirks": "[#6a:1]-[#6a:2]", "value": 0.0, "provenance": {"code": "160116"}}, {"smirks": "[#6a:1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": -0.0452, "provenance": {"code": "160123"}}, {"smirks": "[#6a:1]-[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):2]", "value": -0.0074, "provenance": {"code": "160122"}}, {"smirks": "[#6a:1]-[#7X4,#7X3,#7X2-1:2]", "value": 0.0816, "provenance": {"code": "160121"}}, {"smirks": "[#6a:1]-[#7X1,#7X2+1:2]", "value": 0.1877, "provenance": {"code": "160125"}}, {"smirks": "[#6a:1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.1394, "provenance": {"code": "160124"}}, {"smirks": "[#6a:1]-[#8X1,#8X2:2]", "value": 0.0451, "provenance": {"code": "160131"}}, {"smirks": "[#6a:1]-[#16X4:2]", "value": 0.4445, "provenance": {"code": "160153"}}, {"smirks": "[#6a:1]-[#16X3:2]", "value": 0.4285, "provenance": {"code": "160152"}}, {"smirks": "[#6a:1]-[#16X1,#16X2:2]", "value": 0.2269, "provenance": {"code": "160151"}}, {"smirks": "[#6a:1]-[#14X4:2]", "value": 0.1938, "provenance": {"code": "160161"}}, {"smirks": "[#6a:1]-[#9:2]", "value": 0.0349, "provenance": {"code": "160171"}}, {"smirks": "[#6a:1]-[#17:2]", "value": 0.0784, "provenance": {"code": "160172"}}, {"smirks": "[#6a:1]-[#35:2]", "value": 0.1401, "provenance": {"code": "160173"}}, {"smirks": "[#6a:1]-[#53:2]", "value": 0.2859, "provenance": {"code": "160174"}}, {"smirks": "[#6a:1]-[#1:2]", "value": 0.0, "provenance": {"code": "160191"}}, {"smirks": "[#6a:1]:[#6a$(*~[#7aX2,#8aX2]):2]", "value": -0.0653, "provenance": {"code": "160717"}}, {"smirks": "[#6a:1]:[#6a:2]", "value": 0.0, "provenance": {"code": "160716"}}, {"smirks": "[#6a:1]:[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": -0.0243, "provenance": {"code": "160723"}}, {"smirks": "[#6a:1]:[#8X1,#8X2:2]", "value": -0.1518, "provenance": {"code": "160731"}}, {"smirks": "[#6a:1]:[#16X1,#16X2:2]", "value": 0.2699, "provenance": {"code": "160751"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": 0.0, "provenance": {"code": "230123"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.1794, "provenance": {"code": "230124"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#8X1,#8X2:2]", "value": 0.0202, "provenance": {"code": "230131"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#16X4:2]", "value": 0.3418, "provenance": {"code": "230153"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#16X1,#16X2:2]", "value": 0.2024, "provenance": {"code": "230151"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#14X4:2]", "value": 0.1766, "provenance": {"code": "230161"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#9:2]", "value": 0.0561, "provenance": {"code": "230171"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#17:2]", "value": 0.0642, "provenance": {"code": "230172"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#35:2]", "value": 0.1802, "provenance": {"code": "230173"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]-[#1:2]", "value": -0.0497, "provenance": {"code": "230191"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]=[#7X2+0,#7X2-1ar5:2]", "value": 0.1731, "provenance": {"code": "230224"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]:[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": 0.0, "provenance": {"code": "230723"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]:[#7X2+0,#7X2-1ar5:2]", "value": 0.1698, "provenance": {"code": "230724"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]:[#8X1,#8X2:2]", "value": 0.0677, "provenance": {"code": "230731"}}, {"smirks": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]:[#16X1,#16X2:2]", "value": 0.1565, "provenance": {"code": "230751"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": -0.0327, "provenance": {"code": "220123"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):2]", "value": 0.0, "provenance": {"code": "220122"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#7X1,#7X2+1:2]", "value": 0.0235, "provenance": {"code": "220125"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.1326, "provenance": {"code": "220124"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#8X1,#8X2:2]", "value": -0.0059, "provenance": {"code": "220131"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#16X4:2]", "value": 0.3322, "provenance": {"code": "220153"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#16X3:2]", "value": 0.3657, "provenance": {"code": "220152"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#16X1,#16X2:2]", "value": 0.1593, "provenance": {"code": "220151"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#9:2]", "value": -0.0155, "provenance": {"code": "220171"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#17:2]", "value": -0.0015, "provenance": {"code": "220172"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#35:2]", "value": 0.0838, "provenance": {"code": "220173"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#53:2]", "value": 0.2067, "provenance": {"code": "220174"}}, {"smirks": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]-[#1:2]", "value": -0.0865, "provenance": {"code": "220191"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):2]", "value": -0.1185, "provenance": {"code": "210123"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):2]", "value": -0.0302, "provenance": {"code": "210122"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#7X4,#7X3,#7X2-1:2]", "value": 0.0, "provenance": {"code": "210121"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.0867, "provenance": {"code": "210124"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#8X1,#8X2:2]", "value": -0.0517, "provenance": {"code": "210131"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#16X4:2]", "value": 0.3359, "provenance": {"code": "210153"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#16X3:2]", "value": 0.3531, "provenance": {"code": "210152"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#16X1,#16X2:2]", "value": 0.0757, "provenance": {"code": "210151"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#14X4:2]", "value": 0.1037, "provenance": {"code": "210161"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#9:2]", "value": -0.0204, "provenance": {"code": "210171"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#17:2]", "value": -0.0369, "provenance": {"code": "210172"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#35:2]", "value": 0.0876, "provenance": {"code": "210173"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#53:2]", "value": 0.1898, "provenance": {"code": "210174"}}, {"smirks": "[#7X4,#7X3,#7X2-1:1]-[#1:2]", "value": -0.2048, "provenance": {"code": "210191"}}, {"smirks": "[#7X1,#7X2+1:1]-[#1:2]", "value": -0.1634, "provenance": {"code": "250191"}}, {"smirks": "[#7X1,#7X2+1:1]=[#7X1,#7X2+1:2]", "value": 0.0, "provenance": {"code": "250225"}}, {"smirks": "[#7X1,#7X2+1:1]#[#7X1,#7X2+1:2]", "value": 0.0, "provenance": {"code": "250325"}}, {"smirks": "[#7X1,#7X2+1:1]-[#16X1,#16X2:2]", "value": 0.1473, "provenance": {"code": "250651"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#7X1,#7X2+1:2]", "value": 0.1043, "provenance": {"code": "240125"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#7X2+0,#7X2-1ar5:2]", "value": 0.0, "provenance": {"code": "240124"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#8X1,#8X2:2]", "value": -0.0985, "provenance": {"code": "240131"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#16X4:2]", "value": 0.2714, "provenance": {"code": "240153"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#16X3:2]", "value": 0.1731, "provenance": {"code": "240152"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#16X1,#16X2:2]", "value": 0.0315, "provenance": {"code": "240151"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#14X4:2]", "value": 0.115, "provenance": {"code": "240161"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#9:2]", "value": -0.0554, "provenance": {"code": "240171"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#17:2]", "value": -0.0603, "provenance": {"code": "240172"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#35:2]", "value": 0.0192, "provenance": {"code": "240173"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#53:2]", "value": 0.1171, "provenance": {"code": "240174"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]-[#1:2]", "value": -0.2444, "provenance": {"code": "240191"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]=[#7X1,#7X2+1:2]", "value": 0.004, "provenance": {"code": "240225"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]=[#7X2+0,#7X2-1ar5:2]", "value": 0.0, "provenance": {"code": "240224"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]=[#8X1,#8X2:2]", "value": -0.0467, "provenance": {"code": "240231"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]=[#16X4:2]", "value": 0.4265, "provenance": {"code": "240253"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]=[#16X3:2]", "value": 0.3764, "provenance": {"code": "240252"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]=[#16X1,#16X2:2]", "value": 0.1684, "provenance": {"code": "240251"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]:[#7X2+0,#7X2-1ar5:2]", "value": 0.0, "provenance": {"code": "240724"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]:[#8X1,#8X2:2]", "value": -0.0723, "provenance": {"code": "240731"}}, {"smirks": "[#7X2+0,#7X2-1ar5:1]:[#16X1,#16X2:2]", "value": 0.0419, "provenance": {"code": "240751"}}, {"smirks": "[#8X1,#8X2:1]-[#8X1,#8X2:2]", "value": 0.0, "provenance": {"code": "310131"}}, {"smirks": "[#8X1,#8X2:1]-[#16X4:2]", "value": 0.2093, "provenance": {"code": "310153"}}, {"smirks": "[#8X1,#8X2:1]-[#16X3:2]", "value": 0.2152, "provenance": {"code": "310152"}}, {"smirks": "[#8X1,#8X2:1]-[#16X1,#16X2:2]", "value": 0.0442, "provenance": {"code": "310151"}}, {"smirks": "[#8X1,#8X2:1]-[#14X4:2]", "value": 0.0083, "provenance": {"code": "310161"}}, {"smirks": "[#8X1,#8X2:1]-[#9:2]", "value": 0.0375, "provenance": {"code": "310171"}}, {"smirks": "[#8X1,#8X2:1]-[#17:2]", "value": 0.0014, "provenance": {"code": "310172"}}, {"smirks": "[#8X1,#8X2:1]-[#35:2]", "value": 0.0699, "provenance": {"code": "310173"}}, {"smirks": "[#8X1,#8X2:1]-[#53:2]", "value": 0.1712, "provenance": {"code": "310174"}}, {"smirks": "[#8X1,#8X2:1]-[#1:2]", "value": -0.201, "provenance": {"code": "310191"}}, {"smirks": "[#8X1,#8X2:1]=[#16X4:2]", "value": 0.2792, "provenance": {"code": "310253"}}, {"smirks": "[#8X1,#8X2:1]=[#16X3:2]", "value": 0.2718, "provenance": {"code": "310252"}}, {"smirks": "[#8X1,#8X2:1]=[#16X1,#16X2:2]", "value": 0.1583, "provenance": {"code": "310251"}}, {"smirks": "[#8X1,#8X2:1]:[#16X1,#16X2:2]", "value": 0.0983, "provenance": {"code": "310751"}}, {"smirks": "[#8X1,#8X2:1]~[#16X4:2]", "value": 0.3228, "provenance": {"code": "310953"}}, {"smirks": "[#8X1,#8X2:1]~[#16X3:2]", "value": 0.3916, "provenance": {"code": "310952"}}, {"smirks": "[#8X1,#8X2:1]~[#16X1,#16X2:2]", "value": 0.153, "provenance": {"code": "310951"}}, {"smirks": "[#16X4:1]-[#9:2]", "value": -0.2041, "provenance": {"code": "530171"}}, {"smirks": "[#16X4:1]-[#17:2]", "value": -0.2761, "provenance": {"code": "530172"}}, {"smirks": "[#16X4:1]-[#35:2]", "value": -0.197, "provenance": {"code": "530173"}}, {"smirks": "[#16X4:1]-[#53:2]", "value": -0.149, "provenance": {"code": "530174"}}, {"smirks": "[#16X4:1]-[#1:2]", "value": -0.4588, "provenance": {"code": "530191"}}, {"smirks": "[#16X3:1]-[#16X3:2]", "value": 0.0, "provenance": {"code": "520152"}}, {"smirks": "[#16X3:1]-[#17:2]", "value": -0.235, "provenance": {"code": "520172"}}, {"smirks": "[#16X3:1]-[#1:2]", "value": -0.404, "provenance": {"code": "520191"}}, {"smirks": "[#16X1,#16X2:1]-[#16X4:2]", "value": 0.2971, "provenance": {"code": "510153"}}, {"smirks": "[#16X1,#16X2:1]-[#16X3:2]", "value": 0.2576, "provenance": {"code": "510152"}}, {"smirks": "[#16X1,#16X2:1]-[#16X1,#16X2:2]", "value": 0.0, "provenance": {"code": "510151"}}, {"smirks": "[#16X1,#16X2:1]-[#14X4:2]", "value": -0.0936, "provenance": {"code": "510161"}}, {"smirks": "[#16X1,#16X2:1]-[#9:2]", "value": -0.0547, "provenance": {"code": "510171"}}, {"smirks": "[#16X1,#16X2:1]-[#17:2]", "value": -0.026, "provenance": {"code": "510172"}}, {"smirks": "[#16X1,#16X2:1]-[#35:2]", "value": 0.1105, "provenance": {"code": "510173"}}, {"smirks": "[#16X1,#16X2:1]-[#1:2]", "value": -0.1718, "provenance": {"code": "510191"}}, {"smirks": "[#16X1,#16X2:1]=[#16X3:2]", "value": 0.3295, "provenance": {"code": "510252"}}, {"smirks": "[#16X1,#16X2:1]:[#16X1,#16X2:2]", "value": 0.0, "provenance": {"code": "510751"}}, {"smirks": "[#16X1,#16X2:1]~[#16X4:2]", "value": 0.5218, "provenance": {"code": "510953"}}, {"smirks": "[#14X4:1]-[#17:2]", "value": -0.0555, "provenance": {"code": "610172"}}, {"smirks": "[#14X4:1]-[#1:2]", "value": -0.0258, "provenance": {"code": "610191"}}]
\ No newline at end of file
diff --git a/scripts/convert-am1-bcc/openeye-am1-bcc.json b/scripts/convert-am1-bcc/openeye-am1-bcc.json
new file mode 100644
index 0000000..aae1d3d
--- /dev/null
+++ b/scripts/convert-am1-bcc/openeye-am1-bcc.json
@@ -0,0 +1,4155 @@
+{
+ "parameters": [
+ {
+ "smirks": "[$([#7X3](-[#8X1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]),$([#7X3](-[#8X1])-[#8X1]):1]~[#8X1:2]",
+ "value": -0.15,
+ "provenance": {
+ "code": "230931"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*=[#8,#16])]):1]-[#8X1-1:2]",
+ "value": 0.0465,
+ "provenance": {
+ "code": "220631"
+ }
+ },
+ {
+ "smirks": "[#7X4+1,#7X3+0$([*]-[#6X3]=,:[#7X2,#6X3]),#7X3+0$([*]-[#6X3]-,=,:[#7a,#6a]),#7X3+0$(*-[#6X4,#1]),#7X3+0$([*](-[#7X3])-[#7X3]),#7X3+0$([*](-[#8])-[#8]):1]-[#8X1-1:2]",
+ "value": -0.1168,
+ "provenance": {
+ "code": "210631"
+ }
+ },
+ {
+ "smirks": "[#7X3+1:1]-[#8X1-1:2]",
+ "value": 0.1317,
+ "provenance": {
+ "code": "230631"
+ }
+ },
+ {
+ "smirks": "[#7X2+0:1]-[#8X1-1:2]",
+ "value": -0.0817,
+ "provenance": {
+ "code": "240631"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#8X1-1:2]",
+ "value": 0.1615,
+ "provenance": {
+ "code": "110931"
+ }
+ },
+ {
+ "smirks": "[#6X2$([*]=[#8,#16]):1]=[#8X1:2]",
+ "value": 0.2549,
+ "provenance": {
+ "code": "150931"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#8X1-1:2]",
+ "value": 0.2549,
+ "provenance": {
+ "code": "150931"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#6]):1]-[#8X1-1:2]",
+ "value": 0.1844,
+ "provenance": {
+ "code": "120931"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#8X1-1:2]",
+ "value": 0.3046,
+ "provenance": {
+ "code": "130931"
+ }
+ },
+ {
+ "smirks": "[#6X3:1](~[#8X1,#16X1])(~[#8X1:2])",
+ "value": 0.2653,
+ "provenance": {
+ "code": "140931"
+ }
+ },
+ {
+ "smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#8X1-1:2]",
+ "value": 0.337,
+ "provenance": {
+ "code": "170931"
+ }
+ },
+ {
+ "smirks": "[#6a:1]-[#8X1-1:2]",
+ "value": 0.2797,
+ "provenance": {
+ "code": "160931"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#16X1-1:2]",
+ "value": 0.0833,
+ "provenance": {
+ "code": "110951"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2$([*]=[#8,#16]):1]=[#16:2]",
+ "value": 0.3281,
+ "provenance": {
+ "code": "150951"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#16X1-1:2]",
+ "value": 0.3281,
+ "provenance": {
+ "code": "150951"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#6]):1]-[#16X1-1:2]",
+ "value": 0.1879,
+ "provenance": {
+ "code": "120951"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#16X1-1:2]",
+ "value": 0.1969,
+ "provenance": {
+ "code": "130951"
+ }
+ },
+ {
+ "smirks": "[#6X3:1](~[#8X1,#16X1])(~[#16X1:2])",
+ "value": 0.1713,
+ "provenance": {
+ "code": "140951"
+ }
+ },
+ {
+ "smirks": "[#6a$(*~[#7aX2,#8aX2]):1]-[#16X1-1:2]",
+ "value": 0.3476,
+ "provenance": {
+ "code": "170951"
+ }
+ },
+ {
+ "smirks": "[#6a:1]-[#16X1-1:2]",
+ "value": 0.2541,
+ "provenance": {
+ "code": "160951"
+ }
+ },
+ {
+ "smirks": "[#16X1-1$([*]-S),#16X1+0$([*]=S):1]-,=[#16X4:2]",
+ "value": 0.5218,
+ "provenance": {
+ "code": "510953"
+ }
+ },
+ {
+ "smirks": "[#16X4$(*~[#8X1]);$(*-[#8X1-1]):2]~[#8X1:1]",
+ "value": 0.3228,
+ "provenance": {
+ "code": "310953"
+ }
+ },
+ {
+ "smirks": "[#16X3$(*=[#8X1]);$(*-[#8X1-1]):2]~[#8X1:1]",
+ "value": 0.3916,
+ "provenance": {
+ "code": "310952"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2;$(*=[#8X1]);$(*-[#8X1-1]):2]~[#8X1:1]",
+ "value": 0.153,
+ "provenance": {
+ "code": "310951"
+ }
+ },
+ {
+ "smirks": "[#8X1:1]=[#15X4$([*](-[#8X1-1])(-[#6])-[#6,#1]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#8X1-1:1]-,:[#15X4$([*](-[#8X1-1])(-[#8X1-1])=[#8]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#8X1-1:1]-[#15X4$([*](=[#8X1])-[#8X1-1]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#8X1:1]-,=[#15X4$([*](-[#8X1-1])-[#8X1-1,#8X2,#16X2]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#8X2:1]-[#15X4+0,#15X3;!$(*=*):2]",
+ "value": 0.2229,
+ "provenance": {
+ "code": "310141"
+ }
+ },
+ {
+ "smirks": "[#8X1-1:1]~[#15&!$(*=*):2]",
+ "value": 0.2354,
+ "provenance": {
+ "code": "310941"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230123"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]=[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230223"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]#[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230323"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230723"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]~[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230923"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X3ar5:2]",
+ "value": -0.0327,
+ "provenance": {
+ "code": "220123"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220122"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]=[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220222"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]#[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220322"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]:[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220722"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]~[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220922"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230123"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230123"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]=[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230223"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]=[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230223"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]#[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230323"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]#[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230323"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230723"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230723"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]~[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230923"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]~[#7X3ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230923"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0327,
+ "provenance": {
+ "code": "220123"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230123"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]=[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230223"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]#[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230323"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230723"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]~[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "230923"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X3ar5:2]",
+ "value": -0.0327,
+ "provenance": {
+ "code": "220123"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220122"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220122"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]=[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220222"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]=[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220222"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]#[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220322"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]#[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220322"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]:[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220722"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]:[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220722"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]~[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220922"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]~[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220922"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0327,
+ "provenance": {
+ "code": "220123"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220122"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]=[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220222"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]#[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220322"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]:[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220722"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]~[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "220922"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X3ar5:2]",
+ "value": -0.1185,
+ "provenance": {
+ "code": "210123"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": -0.0302,
+ "provenance": {
+ "code": "210122"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.1185,
+ "provenance": {
+ "code": "210123"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": -0.0302,
+ "provenance": {
+ "code": "210122"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210121"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]=[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210221"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]#[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210321"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]:[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210721"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]~[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "210921"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1794,
+ "provenance": {
+ "code": "230124"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1731,
+ "provenance": {
+ "code": "230224"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1698,
+ "provenance": {
+ "code": "230724"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1326,
+ "provenance": {
+ "code": "220124"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1794,
+ "provenance": {
+ "code": "230124"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1731,
+ "provenance": {
+ "code": "230224"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1698,
+ "provenance": {
+ "code": "230724"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1326,
+ "provenance": {
+ "code": "220124"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0867,
+ "provenance": {
+ "code": "210124"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240124"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240224"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]#[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240324"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]:[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240724"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]~[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "240924"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.0235,
+ "provenance": {
+ "code": "220125"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.0235,
+ "provenance": {
+ "code": "220125"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.1043,
+ "provenance": {
+ "code": "240125"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#7,#7X1,#7X2+1:2]",
+ "value": 0.004,
+ "provenance": {
+ "code": "240225"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250125"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]=[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250225"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]#[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250325"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]:[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250725"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]~[#7,#7X1,#7X2+1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "250925"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X3ar5:2]",
+ "value": -0.0271,
+ "provenance": {
+ "code": "120123"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0026,
+ "provenance": {
+ "code": "120122"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0271,
+ "provenance": {
+ "code": "120123"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0026,
+ "provenance": {
+ "code": "120122"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.082,
+ "provenance": {
+ "code": "120121"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1406,
+ "provenance": {
+ "code": "120124"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.4897,
+ "provenance": {
+ "code": "120125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120112"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]=[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120212"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]#[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120312"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]:[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120712"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]~[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120912"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X3ar5:2]",
+ "value": -0.0432,
+ "provenance": {
+ "code": "140123"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.067,
+ "provenance": {
+ "code": "140122"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0432,
+ "provenance": {
+ "code": "140123"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.067,
+ "provenance": {
+ "code": "140122"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1394,
+ "provenance": {
+ "code": "140124"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.007,
+ "provenance": {
+ "code": "140125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": -0.0172,
+ "provenance": {
+ "code": "120114"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140114"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140214"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]#[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140314"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]:[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140714"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]~[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "140914"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X3ar5:2]",
+ "value": 0.0388,
+ "provenance": {
+ "code": "130123"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#7X3ar5:2]",
+ "value": 0.0547,
+ "provenance": {
+ "code": "130223"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0069,
+ "provenance": {
+ "code": "130122"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0388,
+ "provenance": {
+ "code": "130123"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0547,
+ "provenance": {
+ "code": "130223"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0069,
+ "provenance": {
+ "code": "130122"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.1522,
+ "provenance": {
+ "code": "130121"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.2193,
+ "provenance": {
+ "code": "130124"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.2877,
+ "provenance": {
+ "code": "130224"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.2406,
+ "provenance": {
+ "code": "130125"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#7,#7X1,#7X2+1:2]",
+ "value": 0.1624,
+ "provenance": {
+ "code": "130225"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X3$(*=[#7,#15]):2]",
+ "value": -0.0866,
+ "provenance": {
+ "code": "120113"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": 0.0693,
+ "provenance": {
+ "code": "130114"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130113"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130213"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]#[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130313"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]:[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130713"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]~[#6X3$(*=[#7,#15]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "130913"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3ar5:2]",
+ "value": 0.0635,
+ "provenance": {
+ "code": "170123"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X3ar5:2]",
+ "value": 0.0885,
+ "provenance": {
+ "code": "170723"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0799,
+ "provenance": {
+ "code": "170122"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0635,
+ "provenance": {
+ "code": "170123"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": 0.0885,
+ "provenance": {
+ "code": "170723"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0799,
+ "provenance": {
+ "code": "170122"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.1929,
+ "provenance": {
+ "code": "170121"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.219,
+ "provenance": {
+ "code": "170124"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.263,
+ "provenance": {
+ "code": "170724"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.21,
+ "provenance": {
+ "code": "170125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.1098,
+ "provenance": {
+ "code": "120117"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.0895,
+ "provenance": {
+ "code": "140117"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.0297,
+ "provenance": {
+ "code": "130117"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170117"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]=[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170217"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]#[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170317"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170717"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "170917"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3ar5:2]",
+ "value": -0.0452,
+ "provenance": {
+ "code": "160123"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X3ar5:2]",
+ "value": -0.0243,
+ "provenance": {
+ "code": "160723"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": -0.0074,
+ "provenance": {
+ "code": "160122"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0452,
+ "provenance": {
+ "code": "160123"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0243,
+ "provenance": {
+ "code": "160723"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": -0.0074,
+ "provenance": {
+ "code": "160122"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0816,
+ "provenance": {
+ "code": "160121"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1394,
+ "provenance": {
+ "code": "160124"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.1877,
+ "provenance": {
+ "code": "160125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0118,
+ "provenance": {
+ "code": "120116"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0206,
+ "provenance": {
+ "code": "140116"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0839,
+ "provenance": {
+ "code": "130116"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.1075,
+ "provenance": {
+ "code": "160117"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.0653,
+ "provenance": {
+ "code": "160717"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160116"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]=[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160216"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]#[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160316"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160716"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160916"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X3ar5:2]",
+ "value": -0.0271,
+ "provenance": {
+ "code": "120123"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0026,
+ "provenance": {
+ "code": "120122"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0271,
+ "provenance": {
+ "code": "120123"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0026,
+ "provenance": {
+ "code": "120122"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.082,
+ "provenance": {
+ "code": "120121"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1406,
+ "provenance": {
+ "code": "120124"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.4897,
+ "provenance": {
+ "code": "120125"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120112"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120112"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]=[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120212"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]=[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120212"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]#[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120312"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]#[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120312"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]:[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120712"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]:[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120712"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]~[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120912"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]~[#6X3A$(*=[#6]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120912"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": -0.0172,
+ "provenance": {
+ "code": "120114"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X3$(*=[#7,#15]):2]",
+ "value": -0.0866,
+ "provenance": {
+ "code": "120113"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.1098,
+ "provenance": {
+ "code": "120117"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0118,
+ "provenance": {
+ "code": "120116"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120112"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]=[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120212"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]#[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120312"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]:[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120712"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]~[#6X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120912"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X3ar5:2]",
+ "value": -0.0543,
+ "provenance": {
+ "code": "150123"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0062,
+ "provenance": {
+ "code": "150122"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0543,
+ "provenance": {
+ "code": "150123"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0062,
+ "provenance": {
+ "code": "150122"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.0558,
+ "provenance": {
+ "code": "150121"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.052,
+ "provenance": {
+ "code": "150124"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.2204,
+ "provenance": {
+ "code": "150224"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.0798,
+ "provenance": {
+ "code": "150125"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]#[#7,#7X1,#7X2+1:2]",
+ "value": 0.3258,
+ "provenance": {
+ "code": "150325"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#6X1,#6X2:2]",
+ "value": 0.0333,
+ "provenance": {
+ "code": "120115"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]=[#6X1,#6X2:2]",
+ "value": -0.0631,
+ "provenance": {
+ "code": "120215"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#6X1,#6X2:2]",
+ "value": -0.0308,
+ "provenance": {
+ "code": "140115"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#6X1,#6X2:2]",
+ "value": 0.0302,
+ "provenance": {
+ "code": "130115"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.107,
+ "provenance": {
+ "code": "150117"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.004,
+ "provenance": {
+ "code": "150116"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#6X1,#6X2:2]",
+ "value": 0.0333,
+ "provenance": {
+ "code": "120115"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]=[#6X1,#6X2:2]",
+ "value": -0.0631,
+ "provenance": {
+ "code": "120215"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150115"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150215"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]#[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150315"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]:[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150715"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]~[#6X1,#6X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "150915"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X3ar5:2]",
+ "value": -0.0193,
+ "provenance": {
+ "code": "110123"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):2]",
+ "value": 0.0374,
+ "provenance": {
+ "code": "110122"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):2]",
+ "value": -0.0193,
+ "provenance": {
+ "code": "110123"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):2]",
+ "value": 0.0374,
+ "provenance": {
+ "code": "110122"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X4,#7X3,#7X2-1A:2]",
+ "value": 0.1582,
+ "provenance": {
+ "code": "110121"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7X2+0,#7X2-1ar5:2]",
+ "value": 0.1252,
+ "provenance": {
+ "code": "110124"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#7,#7X1,#7X2+1:2]",
+ "value": 0.1825,
+ "provenance": {
+ "code": "110125"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X3A$(*=[#6]):2]",
+ "value": 0.0024,
+ "provenance": {
+ "code": "110112"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X3$(*=[#8X1,#8X2+1,#16+0]):2]",
+ "value": -0.05,
+ "provenance": {
+ "code": "110114"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X3$(*=[#7,#15]):2]",
+ "value": -0.0753,
+ "provenance": {
+ "code": "110113"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": -0.0943,
+ "provenance": {
+ "code": "110117"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):2]",
+ "value": 0.0073,
+ "provenance": {
+ "code": "110116"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X3:2]",
+ "value": 0.0024,
+ "provenance": {
+ "code": "110112"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X1,#6X2:2]",
+ "value": -0.0269,
+ "provenance": {
+ "code": "110115"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110111"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]=[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110211"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]#[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110311"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]:[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110711"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]~[#6X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "110911"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.2755,
+ "provenance": {
+ "code": "140233"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]-[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330133"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]=[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330233"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]#[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330333"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]:[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330733"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6r]@[#7r,#8r]):1]~[#8X1$(*=[#6r]@[#7r,#8r]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "330933"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.189,
+ "provenance": {
+ "code": "140232"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]-[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320132"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]=[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320232"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]#[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320332"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]:[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320732"
+ }
+ },
+ {
+ "smirks": "[#8X1$(*=[#6X3]-[#8X2]):1]~[#8X1$(*=[#6X3]-[#8X2]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "320932"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#8:2]",
+ "value": 0.0202,
+ "provenance": {
+ "code": "230131"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#8:2]",
+ "value": 0.0677,
+ "provenance": {
+ "code": "230731"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]~[#8:2]",
+ "value": -0.15,
+ "provenance": {
+ "code": "230931"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#8:2]",
+ "value": -0.0059,
+ "provenance": {
+ "code": "220131"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#8:2]",
+ "value": 0.0202,
+ "provenance": {
+ "code": "230131"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#8:2]",
+ "value": 0.0677,
+ "provenance": {
+ "code": "230731"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]~[#8:2]",
+ "value": -0.15,
+ "provenance": {
+ "code": "230931"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#8:2]",
+ "value": -0.0059,
+ "provenance": {
+ "code": "220131"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#8:2]",
+ "value": -0.0517,
+ "provenance": {
+ "code": "210131"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#8:2]",
+ "value": -0.0985,
+ "provenance": {
+ "code": "240131"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#8:2]",
+ "value": -0.0467,
+ "provenance": {
+ "code": "240231"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]:[#8:2]",
+ "value": -0.0723,
+ "provenance": {
+ "code": "240731"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]-[#8:2]",
+ "value": -0.0543,
+ "provenance": {
+ "code": "250631"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#8:2]",
+ "value": 0.0441,
+ "provenance": {
+ "code": "120131"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]~[#8:2]",
+ "value": 0.1844,
+ "provenance": {
+ "code": "120931"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#8:2]",
+ "value": 0.0901,
+ "provenance": {
+ "code": "140131"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#8:2]",
+ "value": 0.2391,
+ "provenance": {
+ "code": "140231"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]~[#8:2]",
+ "value": 0.2653,
+ "provenance": {
+ "code": "140931"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#8:2]",
+ "value": 0.1336,
+ "provenance": {
+ "code": "130131"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]~[#8:2]",
+ "value": 0.3046,
+ "provenance": {
+ "code": "130931"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#8:2]",
+ "value": 0.1703,
+ "provenance": {
+ "code": "170131"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#8:2]",
+ "value": 0.1294,
+ "provenance": {
+ "code": "170731"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#8:2]",
+ "value": 0.337,
+ "provenance": {
+ "code": "170931"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#8:2]",
+ "value": 0.0451,
+ "provenance": {
+ "code": "160131"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#8:2]",
+ "value": -0.1518,
+ "provenance": {
+ "code": "160731"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#8:2]",
+ "value": 0.2797,
+ "provenance": {
+ "code": "160931"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#8:2]",
+ "value": 0.0441,
+ "provenance": {
+ "code": "120131"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]~[#8:2]",
+ "value": 0.1844,
+ "provenance": {
+ "code": "120931"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#8:2]",
+ "value": 0.0286,
+ "provenance": {
+ "code": "150131"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#8:2]",
+ "value": 0.2335,
+ "provenance": {
+ "code": "150231"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]~[#8:2]",
+ "value": 0.2549,
+ "provenance": {
+ "code": "150931"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#8:2]",
+ "value": 0.0718,
+ "provenance": {
+ "code": "110131"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]~[#8:2]",
+ "value": 0.1615,
+ "provenance": {
+ "code": "110931"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310131"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310231"
+ }
+ },
+ {
+ "smirks": "[#8:1]#[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310331"
+ }
+ },
+ {
+ "smirks": "[#8:1]:[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310731"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#8:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "310931"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4175,
+ "provenance": {
+ "code": "230142"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3046,
+ "provenance": {
+ "code": "220142"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4175,
+ "provenance": {
+ "code": "230142"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3046,
+ "provenance": {
+ "code": "220142"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.2947,
+ "provenance": {
+ "code": "210142"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.1498,
+ "provenance": {
+ "code": "240142"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4287,
+ "provenance": {
+ "code": "240242"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4154,
+ "provenance": {
+ "code": "120142"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.482,
+ "provenance": {
+ "code": "140142"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.523,
+ "provenance": {
+ "code": "130142"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.6836,
+ "provenance": {
+ "code": "130242"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4543,
+ "provenance": {
+ "code": "170142"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3895,
+ "provenance": {
+ "code": "160142"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4154,
+ "provenance": {
+ "code": "120142"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3545,
+ "provenance": {
+ "code": "150142"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.715,
+ "provenance": {
+ "code": "150242"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.4078,
+ "provenance": {
+ "code": "110142"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.2336,
+ "provenance": {
+ "code": "310142"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.2707,
+ "provenance": {
+ "code": "310242"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.3195,
+ "provenance": {
+ "code": "310942"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420142"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]=[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420242"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]#[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420342"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]:[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420742"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]~[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "420942"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#15:2]",
+ "value": 0.2538,
+ "provenance": {
+ "code": "230141"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#15:2]",
+ "value": 0.1806,
+ "provenance": {
+ "code": "230741"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#15:2]",
+ "value": 0.1682,
+ "provenance": {
+ "code": "220141"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#15:2]",
+ "value": 0.2538,
+ "provenance": {
+ "code": "230141"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#15:2]",
+ "value": 0.1806,
+ "provenance": {
+ "code": "230741"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#15:2]",
+ "value": 0.1682,
+ "provenance": {
+ "code": "220141"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#15:2]",
+ "value": 0.2527,
+ "provenance": {
+ "code": "210141"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#15:2]",
+ "value": 0.1287,
+ "provenance": {
+ "code": "240141"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#15:2]",
+ "value": 0.0535,
+ "provenance": {
+ "code": "240241"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]:[#15:2]",
+ "value": 0.0456,
+ "provenance": {
+ "code": "240741"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#15:2]",
+ "value": 0.2986,
+ "provenance": {
+ "code": "120141"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#15:2]",
+ "value": 0.2828,
+ "provenance": {
+ "code": "140141"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#15:2]",
+ "value": 0.3529,
+ "provenance": {
+ "code": "130141"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]=[#15:2]",
+ "value": 0.2496,
+ "provenance": {
+ "code": "130241"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#15:2]",
+ "value": 0.4597,
+ "provenance": {
+ "code": "170141"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#15:2]",
+ "value": 0.2464,
+ "provenance": {
+ "code": "170741"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#15:2]",
+ "value": 0.327,
+ "provenance": {
+ "code": "160141"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#15:2]",
+ "value": 0.224,
+ "provenance": {
+ "code": "160741"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#15:2]",
+ "value": 0.2986,
+ "provenance": {
+ "code": "120141"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#15:2]",
+ "value": 0.3987,
+ "provenance": {
+ "code": "150141"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#15:2]",
+ "value": 0.2579,
+ "provenance": {
+ "code": "110141"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#15:2]",
+ "value": 0.2229,
+ "provenance": {
+ "code": "310141"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#15:2]",
+ "value": 0.1315,
+ "provenance": {
+ "code": "310241"
+ }
+ },
+ {
+ "smirks": "[#8:1]:[#15:2]",
+ "value": 0.071,
+ "provenance": {
+ "code": "310741"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#15:2]",
+ "value": 0.2354,
+ "provenance": {
+ "code": "310941"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#15X4,#15X3$(*=[*]):2]",
+ "value": 0.2762,
+ "provenance": {
+ "code": "410142"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410141"
+ }
+ },
+ {
+ "smirks": "[#15:1]=[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410241"
+ }
+ },
+ {
+ "smirks": "[#15:1]#[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410341"
+ }
+ },
+ {
+ "smirks": "[#15:1]:[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410741"
+ }
+ },
+ {
+ "smirks": "[#15:1]~[#15:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "410941"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#16X4:2]",
+ "value": 0.3418,
+ "provenance": {
+ "code": "230153"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#16X4:2]",
+ "value": 0.3322,
+ "provenance": {
+ "code": "220153"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#16X4:2]",
+ "value": 0.3418,
+ "provenance": {
+ "code": "230153"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#16X4:2]",
+ "value": 0.3322,
+ "provenance": {
+ "code": "220153"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#16X4:2]",
+ "value": 0.3359,
+ "provenance": {
+ "code": "210153"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#16X4:2]",
+ "value": 0.2714,
+ "provenance": {
+ "code": "240153"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#16X4:2]",
+ "value": 0.4265,
+ "provenance": {
+ "code": "240253"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#16X4:2]",
+ "value": 0.4509,
+ "provenance": {
+ "code": "120153"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#16X4:2]",
+ "value": 0.484,
+ "provenance": {
+ "code": "140153"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#16X4:2]",
+ "value": 0.5617,
+ "provenance": {
+ "code": "140253"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#16X4:2]",
+ "value": 0.5077,
+ "provenance": {
+ "code": "130153"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X4:2]",
+ "value": 0.5169,
+ "provenance": {
+ "code": "170153"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X4:2]",
+ "value": 0.4445,
+ "provenance": {
+ "code": "160153"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#16X4:2]",
+ "value": 0.4509,
+ "provenance": {
+ "code": "120153"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#16X4:2]",
+ "value": 0.4018,
+ "provenance": {
+ "code": "150153"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#16X4:2]",
+ "value": 0.4608,
+ "provenance": {
+ "code": "110153"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#16X4:2]",
+ "value": 0.2093,
+ "provenance": {
+ "code": "310153"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#16X4:2]",
+ "value": 0.2792,
+ "provenance": {
+ "code": "310253"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#16X4:2]",
+ "value": 0.3228,
+ "provenance": {
+ "code": "310953"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530153"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]=[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530253"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]#[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530353"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]:[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530753"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]~[#16X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "530953"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#16X3:2]",
+ "value": 0.3657,
+ "provenance": {
+ "code": "220152"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#16X3:2]",
+ "value": 0.3657,
+ "provenance": {
+ "code": "220152"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#16X3:2]",
+ "value": 0.3531,
+ "provenance": {
+ "code": "210152"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#16X3:2]",
+ "value": 0.1731,
+ "provenance": {
+ "code": "240152"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#16X3:2]",
+ "value": 0.3764,
+ "provenance": {
+ "code": "240252"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#16X3:2]",
+ "value": 0.4307,
+ "provenance": {
+ "code": "120152"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#16X3:2]",
+ "value": 0.4319,
+ "provenance": {
+ "code": "140152"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#16X3:2]",
+ "value": 0.4447,
+ "provenance": {
+ "code": "140252"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#16X3:2]",
+ "value": 0.4296,
+ "provenance": {
+ "code": "130152"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X3:2]",
+ "value": 0.5416,
+ "provenance": {
+ "code": "170152"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X3:2]",
+ "value": 0.4285,
+ "provenance": {
+ "code": "160152"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#16X3:2]",
+ "value": 0.4307,
+ "provenance": {
+ "code": "120152"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#16X3:2]",
+ "value": 0.4586,
+ "provenance": {
+ "code": "150152"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#16X3:2]",
+ "value": 0.3052,
+ "provenance": {
+ "code": "150252"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#16X3:2]",
+ "value": 0.4263,
+ "provenance": {
+ "code": "110152"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#16X3:2]",
+ "value": 0.2152,
+ "provenance": {
+ "code": "310152"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#16X3:2]",
+ "value": 0.2718,
+ "provenance": {
+ "code": "310252"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#16X3:2]",
+ "value": 0.3916,
+ "provenance": {
+ "code": "310952"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#16X3:2]",
+ "value": 0.0675,
+ "provenance": {
+ "code": "420152"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]-[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520152"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]=[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520252"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]#[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520352"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]:[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520752"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]~[#16X3:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "520952"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#16X1,#16X2:2]",
+ "value": 0.2024,
+ "provenance": {
+ "code": "230151"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]:[#16X1,#16X2:2]",
+ "value": 0.1565,
+ "provenance": {
+ "code": "230751"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#16X1,#16X2:2]",
+ "value": 0.1593,
+ "provenance": {
+ "code": "220151"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#16X1,#16X2:2]",
+ "value": 0.2024,
+ "provenance": {
+ "code": "230151"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]:[#16X1,#16X2:2]",
+ "value": 0.1565,
+ "provenance": {
+ "code": "230751"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#16X1,#16X2:2]",
+ "value": 0.1593,
+ "provenance": {
+ "code": "220151"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#16X1,#16X2:2]",
+ "value": 0.0757,
+ "provenance": {
+ "code": "210151"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#16X1,#16X2:2]",
+ "value": 0.0315,
+ "provenance": {
+ "code": "240151"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]=[#16X1,#16X2:2]",
+ "value": 0.1684,
+ "provenance": {
+ "code": "240251"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]:[#16X1,#16X2:2]",
+ "value": 0.0419,
+ "provenance": {
+ "code": "240751"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]-[#16X1,#16X2:2]",
+ "value": 0.1473,
+ "provenance": {
+ "code": "250651"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#16X1,#16X2:2]",
+ "value": 0.2406,
+ "provenance": {
+ "code": "120151"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]~[#16X1,#16X2:2]",
+ "value": 0.1879,
+ "provenance": {
+ "code": "120951"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#16X1,#16X2:2]",
+ "value": 0.1826,
+ "provenance": {
+ "code": "140151"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]=[#16X1,#16X2:2]",
+ "value": 0.2834,
+ "provenance": {
+ "code": "140251"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]~[#16X1,#16X2:2]",
+ "value": 0.1713,
+ "provenance": {
+ "code": "140951"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#16X1,#16X2:2]",
+ "value": 0.2242,
+ "provenance": {
+ "code": "130151"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]~[#16X1,#16X2:2]",
+ "value": 0.1969,
+ "provenance": {
+ "code": "130951"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X1,#16X2:2]",
+ "value": 0.3273,
+ "provenance": {
+ "code": "170151"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#16X1,#16X2:2]",
+ "value": 0.3144,
+ "provenance": {
+ "code": "170751"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#16X1,#16X2:2]",
+ "value": 0.3476,
+ "provenance": {
+ "code": "170951"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#16X1,#16X2:2]",
+ "value": 0.2269,
+ "provenance": {
+ "code": "160151"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]:[#16X1,#16X2:2]",
+ "value": 0.2699,
+ "provenance": {
+ "code": "160751"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]~[#16X1,#16X2:2]",
+ "value": 0.2541,
+ "provenance": {
+ "code": "160951"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#16X1,#16X2:2]",
+ "value": 0.2406,
+ "provenance": {
+ "code": "120151"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]~[#16X1,#16X2:2]",
+ "value": 0.1879,
+ "provenance": {
+ "code": "120951"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#16X1,#16X2:2]",
+ "value": 0.2251,
+ "provenance": {
+ "code": "150151"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]=[#16X1,#16X2:2]",
+ "value": 0.3429,
+ "provenance": {
+ "code": "150251"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]~[#16X1,#16X2:2]",
+ "value": 0.3281,
+ "provenance": {
+ "code": "150951"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#16X1,#16X2:2]",
+ "value": 0.1821,
+ "provenance": {
+ "code": "110151"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]~[#16X1,#16X2:2]",
+ "value": 0.0833,
+ "provenance": {
+ "code": "110951"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#16X1,#16X2:2]",
+ "value": 0.0442,
+ "provenance": {
+ "code": "310151"
+ }
+ },
+ {
+ "smirks": "[#8:1]=[#16X1,#16X2:2]",
+ "value": 0.1583,
+ "provenance": {
+ "code": "310251"
+ }
+ },
+ {
+ "smirks": "[#8:1]:[#16X1,#16X2:2]",
+ "value": 0.0983,
+ "provenance": {
+ "code": "310751"
+ }
+ },
+ {
+ "smirks": "[#8:1]~[#16X1,#16X2:2]",
+ "value": 0.153,
+ "provenance": {
+ "code": "310951"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#16X1,#16X2:2]",
+ "value": -0.3626,
+ "provenance": {
+ "code": "420151"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]=[#16X1,#16X2:2]",
+ "value": -0.563,
+ "provenance": {
+ "code": "420251"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#16X1,#16X2:2]",
+ "value": -0.1072,
+ "provenance": {
+ "code": "410151"
+ }
+ },
+ {
+ "smirks": "[#15:1]:[#16X1,#16X2:2]",
+ "value": 0.0587,
+ "provenance": {
+ "code": "410751"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#16X4:2]",
+ "value": 0.2971,
+ "provenance": {
+ "code": "510153"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]~[#16X4:2]",
+ "value": 0.5218,
+ "provenance": {
+ "code": "510953"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#16X3:2]",
+ "value": 0.2576,
+ "provenance": {
+ "code": "510152"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]=[#16X3:2]",
+ "value": 0.3295,
+ "provenance": {
+ "code": "510252"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510151"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]=[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510251"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]#[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510351"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]:[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510751"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]~[#16X1,#16X2:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "510951"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#1:2]",
+ "value": -0.0497,
+ "provenance": {
+ "code": "230191"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#1:2]",
+ "value": -0.0865,
+ "provenance": {
+ "code": "220191"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#1:2]",
+ "value": -0.0497,
+ "provenance": {
+ "code": "230191"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#1:2]",
+ "value": -0.0865,
+ "provenance": {
+ "code": "220191"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#1:2]",
+ "value": -0.2048,
+ "provenance": {
+ "code": "210191"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#1:2]",
+ "value": -0.2444,
+ "provenance": {
+ "code": "240191"
+ }
+ },
+ {
+ "smirks": "[#7,#7X1,#7X2+1:1]-[#1:2]",
+ "value": -0.1634,
+ "provenance": {
+ "code": "250191"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120191"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#1:2]",
+ "value": 0.0928,
+ "provenance": {
+ "code": "140191"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#1:2]",
+ "value": 0.1292,
+ "provenance": {
+ "code": "130191"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#1:2]",
+ "value": 0.1369,
+ "provenance": {
+ "code": "170191"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "160191"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "120191"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#1:2]",
+ "value": 0.0575,
+ "provenance": {
+ "code": "150191"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#1:2]",
+ "value": 0.0393,
+ "provenance": {
+ "code": "110191"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#1:2]",
+ "value": -0.201,
+ "provenance": {
+ "code": "310191"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#1:2]",
+ "value": -0.3756,
+ "provenance": {
+ "code": "420191"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#1:2]",
+ "value": -0.1593,
+ "provenance": {
+ "code": "410191"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#1:2]",
+ "value": -0.4588,
+ "provenance": {
+ "code": "530191"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]-[#1:2]",
+ "value": -0.404,
+ "provenance": {
+ "code": "520191"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#1:2]",
+ "value": -0.1718,
+ "provenance": {
+ "code": "510191"
+ }
+ },
+ {
+ "smirks": "[#1:1]-[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910191"
+ }
+ },
+ {
+ "smirks": "[#1:1]=[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910291"
+ }
+ },
+ {
+ "smirks": "[#1:1]#[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910391"
+ }
+ },
+ {
+ "smirks": "[#1:1]:[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910791"
+ }
+ },
+ {
+ "smirks": "[#1:1]~[#1:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "910991"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#14X4:2]",
+ "value": 0.1766,
+ "provenance": {
+ "code": "230161"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#14X4:2]",
+ "value": 0.1766,
+ "provenance": {
+ "code": "230161"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#14X4:2]",
+ "value": 0.1037,
+ "provenance": {
+ "code": "210161"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#14X4:2]",
+ "value": 0.115,
+ "provenance": {
+ "code": "240161"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#14X4:2]",
+ "value": 0.2128,
+ "provenance": {
+ "code": "120161"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#14X4:2]",
+ "value": 0.1938,
+ "provenance": {
+ "code": "160161"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#14X4:2]",
+ "value": 0.2128,
+ "provenance": {
+ "code": "120161"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#14X4:2]",
+ "value": 0.2343,
+ "provenance": {
+ "code": "150161"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#14X4:2]",
+ "value": 0.154,
+ "provenance": {
+ "code": "110161"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#14X4:2]",
+ "value": 0.0083,
+ "provenance": {
+ "code": "310161"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#14X4:2]",
+ "value": 0.0592,
+ "provenance": {
+ "code": "410161"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#14X4:2]",
+ "value": -0.0936,
+ "provenance": {
+ "code": "510161"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]-[#1:2]",
+ "value": -0.0258,
+ "provenance": {
+ "code": "610191"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]-[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610161"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]=[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610261"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]#[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610361"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]:[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610761"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]~[#14X4:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "610961"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#53:2]",
+ "value": 0.2067,
+ "provenance": {
+ "code": "220174"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#53:2]",
+ "value": 0.2067,
+ "provenance": {
+ "code": "220174"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#53:2]",
+ "value": 0.1898,
+ "provenance": {
+ "code": "210174"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#53:2]",
+ "value": 0.1171,
+ "provenance": {
+ "code": "240174"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#53:2]",
+ "value": 0.2728,
+ "provenance": {
+ "code": "120174"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#53:2]",
+ "value": 0.2601,
+ "provenance": {
+ "code": "140174"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#53:2]",
+ "value": 0.2752,
+ "provenance": {
+ "code": "130174"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#53:2]",
+ "value": 0.3528,
+ "provenance": {
+ "code": "170174"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#53:2]",
+ "value": 0.2859,
+ "provenance": {
+ "code": "160174"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#53:2]",
+ "value": 0.2728,
+ "provenance": {
+ "code": "120174"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#53:2]",
+ "value": 0.2886,
+ "provenance": {
+ "code": "150174"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#53:2]",
+ "value": 0.3009,
+ "provenance": {
+ "code": "110174"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#53:2]",
+ "value": 0.1712,
+ "provenance": {
+ "code": "310174"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#53:2]",
+ "value": 0.0181,
+ "provenance": {
+ "code": "410174"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#53:2]",
+ "value": -0.149,
+ "provenance": {
+ "code": "530174"
+ }
+ },
+ {
+ "smirks": "[#53:1]-[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740174"
+ }
+ },
+ {
+ "smirks": "[#53:1]=[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740274"
+ }
+ },
+ {
+ "smirks": "[#53:1]#[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740374"
+ }
+ },
+ {
+ "smirks": "[#53:1]:[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740774"
+ }
+ },
+ {
+ "smirks": "[#53:1]~[#53:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "740974"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#35:2]",
+ "value": 0.1802,
+ "provenance": {
+ "code": "230173"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#35:2]",
+ "value": 0.0838,
+ "provenance": {
+ "code": "220173"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#35:2]",
+ "value": 0.1802,
+ "provenance": {
+ "code": "230173"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#35:2]",
+ "value": 0.0838,
+ "provenance": {
+ "code": "220173"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#35:2]",
+ "value": 0.0876,
+ "provenance": {
+ "code": "210173"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#35:2]",
+ "value": 0.0192,
+ "provenance": {
+ "code": "240173"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#35:2]",
+ "value": 0.1257,
+ "provenance": {
+ "code": "120173"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#35:2]",
+ "value": 0.1106,
+ "provenance": {
+ "code": "140173"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#35:2]",
+ "value": 0.1253,
+ "provenance": {
+ "code": "130173"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#35:2]",
+ "value": 0.2312,
+ "provenance": {
+ "code": "170173"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#35:2]",
+ "value": 0.1401,
+ "provenance": {
+ "code": "160173"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#35:2]",
+ "value": 0.1257,
+ "provenance": {
+ "code": "120173"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#35:2]",
+ "value": 0.2338,
+ "provenance": {
+ "code": "150173"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#35:2]",
+ "value": 0.1274,
+ "provenance": {
+ "code": "110173"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#35:2]",
+ "value": 0.0699,
+ "provenance": {
+ "code": "310173"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#35:2]",
+ "value": -0.2425,
+ "provenance": {
+ "code": "420173"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#35:2]",
+ "value": -0.1309,
+ "provenance": {
+ "code": "410173"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#35:2]",
+ "value": -0.197,
+ "provenance": {
+ "code": "530173"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#35:2]",
+ "value": 0.1105,
+ "provenance": {
+ "code": "510173"
+ }
+ },
+ {
+ "smirks": "[#35:1]-[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730173"
+ }
+ },
+ {
+ "smirks": "[#35:1]=[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730273"
+ }
+ },
+ {
+ "smirks": "[#35:1]#[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730373"
+ }
+ },
+ {
+ "smirks": "[#35:1]:[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730773"
+ }
+ },
+ {
+ "smirks": "[#35:1]~[#35:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "730973"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#17:2]",
+ "value": 0.0642,
+ "provenance": {
+ "code": "230172"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#17:2]",
+ "value": -0.0015,
+ "provenance": {
+ "code": "220172"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#17:2]",
+ "value": 0.0642,
+ "provenance": {
+ "code": "230172"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#17:2]",
+ "value": -0.0015,
+ "provenance": {
+ "code": "220172"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#17:2]",
+ "value": -0.0369,
+ "provenance": {
+ "code": "210172"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#17:2]",
+ "value": -0.0603,
+ "provenance": {
+ "code": "240172"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#17:2]",
+ "value": 0.0844,
+ "provenance": {
+ "code": "120172"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#17:2]",
+ "value": 0.0486,
+ "provenance": {
+ "code": "140172"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#17:2]",
+ "value": 0.1123,
+ "provenance": {
+ "code": "130172"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#17:2]",
+ "value": 0.166,
+ "provenance": {
+ "code": "170172"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#17:2]",
+ "value": 0.0784,
+ "provenance": {
+ "code": "160172"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#17:2]",
+ "value": 0.0844,
+ "provenance": {
+ "code": "120172"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#17:2]",
+ "value": 0.0899,
+ "provenance": {
+ "code": "150172"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#17:2]",
+ "value": 0.0734,
+ "provenance": {
+ "code": "110172"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#17:2]",
+ "value": 0.0014,
+ "provenance": {
+ "code": "310172"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#17:2]",
+ "value": -0.3077,
+ "provenance": {
+ "code": "420172"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#17:2]",
+ "value": -0.2065,
+ "provenance": {
+ "code": "410172"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#17:2]",
+ "value": -0.2761,
+ "provenance": {
+ "code": "530172"
+ }
+ },
+ {
+ "smirks": "[#16X3:1]-[#17:2]",
+ "value": -0.235,
+ "provenance": {
+ "code": "520172"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#17:2]",
+ "value": -0.026,
+ "provenance": {
+ "code": "510172"
+ }
+ },
+ {
+ "smirks": "[#14X4:1]-[#17:2]",
+ "value": -0.0555,
+ "provenance": {
+ "code": "610172"
+ }
+ },
+ {
+ "smirks": "[#17:1]-[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720172"
+ }
+ },
+ {
+ "smirks": "[#17:1]=[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720272"
+ }
+ },
+ {
+ "smirks": "[#17:1]#[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720372"
+ }
+ },
+ {
+ "smirks": "[#17:1]:[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720772"
+ }
+ },
+ {
+ "smirks": "[#17:1]~[#17:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "720972"
+ }
+ },
+ {
+ "smirks": "[#7X3ar5:1]-[#9:2]",
+ "value": 0.0561,
+ "provenance": {
+ "code": "230171"
+ }
+ },
+ {
+ "smirks": "[#7X3+0$(*-[#6X3$(*(=,:[#8,#16])-[!#8&!#16])]):1]-[#9:2]",
+ "value": -0.0155,
+ "provenance": {
+ "code": "220171"
+ }
+ },
+ {
+ "smirks": "[#7X3r5$([*](-,:[r5])(-,:[r5])-[!#1&!#6X4&!#6a]),#7X3r5$([*]1(-,:[r5]=,:[r5]-,:[r5]=,:[r5]:,-1)-[!#1&!#6a!#6X4]),#7X3+1,#7X3$([*](~[#8X1])~[#8X1]),#7X3+0$(*-[#6X3$(*=[#7X3+1])]):1]-[#9:2]",
+ "value": 0.0561,
+ "provenance": {
+ "code": "230171"
+ }
+ },
+ {
+ "smirks": "[#7X2$(*(-,:[*])-,:[#6X3$(*=[#8,#16])]):1]-[#9:2]",
+ "value": -0.0155,
+ "provenance": {
+ "code": "220171"
+ }
+ },
+ {
+ "smirks": "[#7X4,#7X3,#7X2-1A:1]-[#9:2]",
+ "value": -0.0204,
+ "provenance": {
+ "code": "210171"
+ }
+ },
+ {
+ "smirks": "[#7X2+0,#7X2-1ar5:1]-[#9:2]",
+ "value": -0.0554,
+ "provenance": {
+ "code": "240171"
+ }
+ },
+ {
+ "smirks": "[#6X3A$(*=[#6]):1]-[#9:2]",
+ "value": 0.0625,
+ "provenance": {
+ "code": "120171"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#8X1,#8X2+1,#16+0]):1]-[#9:2]",
+ "value": 0.1115,
+ "provenance": {
+ "code": "140171"
+ }
+ },
+ {
+ "smirks": "[#6X3$(*=[#7,#15]):1]-[#9:2]",
+ "value": 0.1055,
+ "provenance": {
+ "code": "130171"
+ }
+ },
+ {
+ "smirks": "[#6aX3$(*~[#7aX2,#8aX2]),#6X3R$(*~[#7aX2,#8aX2])&$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#9:2]",
+ "value": 0.1402,
+ "provenance": {
+ "code": "170171"
+ }
+ },
+ {
+ "smirks": "[#6a,#6X3R$([*](-,:[R]-,=,:[R])=,:[R]):1]-[#9:2]",
+ "value": 0.0349,
+ "provenance": {
+ "code": "160171"
+ }
+ },
+ {
+ "smirks": "[#6X3:1]-[#9:2]",
+ "value": 0.0625,
+ "provenance": {
+ "code": "120171"
+ }
+ },
+ {
+ "smirks": "[#6X1,#6X2:1]-[#9:2]",
+ "value": 0.0021,
+ "provenance": {
+ "code": "150171"
+ }
+ },
+ {
+ "smirks": "[#6X4:1]-[#9:2]",
+ "value": 0.0713,
+ "provenance": {
+ "code": "110171"
+ }
+ },
+ {
+ "smirks": "[#8:1]-[#9:2]",
+ "value": 0.0375,
+ "provenance": {
+ "code": "310171"
+ }
+ },
+ {
+ "smirks": "[#15X4,#15X3$(*=[*]):1]-[#9:2]",
+ "value": -0.1976,
+ "provenance": {
+ "code": "420171"
+ }
+ },
+ {
+ "smirks": "[#15:1]-[#9:2]",
+ "value": -0.2769,
+ "provenance": {
+ "code": "410171"
+ }
+ },
+ {
+ "smirks": "[#16X4:1]-[#9:2]",
+ "value": -0.2041,
+ "provenance": {
+ "code": "530171"
+ }
+ },
+ {
+ "smirks": "[#16X1,#16X2:1]-[#9:2]",
+ "value": -0.0547,
+ "provenance": {
+ "code": "510171"
+ }
+ },
+ {
+ "smirks": "[#9:1]-[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710171"
+ }
+ },
+ {
+ "smirks": "[#9:1]=[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710271"
+ }
+ },
+ {
+ "smirks": "[#9:1]#[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710371"
+ }
+ },
+ {
+ "smirks": "[#9:1]:[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710771"
+ }
+ },
+ {
+ "smirks": "[#9:1]~[#9:2]",
+ "value": 0.0,
+ "provenance": {
+ "code": "710971"
+ }
+ }
+ ]
+}
\ No newline at end of file
diff --git a/scripts/convert-am1-bcc/openeye-am1-bcc.offxml b/scripts/convert-am1-bcc/openeye-am1-bcc.offxml
new file mode 100644
index 0000000..a7e0048
--- /dev/null
+++ b/scripts/convert-am1-bcc/openeye-am1-bcc.offxml
@@ -0,0 +1,599 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file