Node: node of the decision tree,,,,,,,
Parent: refers to the parent node from which entry was derived,,,,,,,
"Children: 0-node is terminal, 1-node is not terminal",,,,,,,
SMARTS: SMARTS string used in decision to create the new node,,,,,,,
"Y/N: 0-SMARTS string is not present, 1-SMARTS string is present, 100-root node",,,,,,,
pKa_calc: calculated pka based on mean pKa of molecules at this node,,,,,,,
pKa_range: range of pKa values at this node,,,,,,,
Improved tree send by Adam Lee 21 Oct 2008
#node,#parent,children,FP,SMARTS,Y/N,pKa_cal,pKa_range
1,0,1,0, ,100,5.9145126,17.32
2,1,1,1107,[#G6H]C(=O),1,3.6849957,5.9569998
3,1,1,1107,[#G6H]C(=O),0,7.2091312,17.32
4,2,1,1120,[#G6H][i](=O)*(~*)~*,1,3.5348868,5.8769999
5,2,1,1120,[#G6H][i](=O)*(~*)~*,0,3.8580179,4.7600002
6,3,1,1173,[N+][#6!a],1,8.0182638,12.95
7,3,1,1173,[N+][#6!a],0,6.6582813,17.32
8,4,1,1255,a[#X],1,3.3259532,3.9880004
9,4,1,1255,a[#X],0,3.6821997,5.8769999
10,5,1,1233,[i]A[#X],1,3.5034473,4.7600002
11,5,1,1233,[i]A[#X],0,4.3926439,2.9300001
12,6,1,1075,[#7]~[v4],1,6.0435925,12.95
13,6,1,1075,[#7]~[v4],0,8.8347712,10.469999
14,7,1,1094,[#G6;H][i],1,7.2914996,12.400001
15,7,1,1094,[#G6;H][i],0,6.0732422,17.32
16,8,1,1009,*~*~*~*~*~*~*~*~*,1,3.1727123,3.9880004
17,8,1,1009,*~*~*~*~*~*~*~*~*,0,3.6324346,1.8
18,9,1,1233,[i]A[#X],1,3.265425,5.8569999
19,9,1,1233,[i]A[#X],0,4.4712934,2.6500001
20,10,1,1035,[!#G4!H0]~*~*[!#G4],1,3.146276,2.7900002
21,10,1,1035,[!#G4!H0]~*~*[!#G4],0,3.8155389,4.7600002
22,11,1,1249,[r6],1,4.396791,2.9300001
23,11,1,1249,[r6],0,4.3898973,2.0599999
24,12,1,1226,[av3]a([+])[av3],1,4.7069025,8.0500002
25,12,1,1226,[av3]a([+])[av3],0,7.1868138,12.95
26,13,1,1234,[i]C,1,8.5465441,6.2600002
27,13,1,1234,[i]C,0,9.153244,10.469999
28,14,1,1216,[OH][i]~[i](~*)~*,1,6.7207484,12.400001
29,14,1,1216,[OH][i]~[i](~*)~*,0,8.0319338,9.6499996
30,15,1,1042,[#7!H0;+1],1,4.1260309,11.04
31,15,1,1042,[#7!H0;+1],0,9.8586216,15.45
32,16,1,1243,[i][#G6v2],1,3.6427341,2.9200003
33,16,1,1243,[i][#G6v2],0,2.6838901,3.8780003
34,17,1,1129,[#G7;H0],1,3.6454167,1.0799999
35,17,1,1129,[#G7;H0],0,3.6240592,1.8
36,18,1,1254,a[!#N],1,3.7355332,4.3699999
37,18,1,1254,a[!#N],0,2.8083749,5.277
38,19,1,1227,[i;!r][r],1,4.4238501,2.6500001
39,19,1,1227,[i;!r][r],0,4.5661802,1.6700001
40,20,1,1243,[i][#G6v2],1,3.3222473,1.7
41,20,1,1243,[i][#G6v2],0,2.7566249,2.7900002
42,21,1,1227,[i;!r][r],1,4.066709,2.6003332
43,21,1,1227,[i;!r][r],0,3.5691986,4.7600002
44,22,1,1252,a-a,1,4.2988214,0.6619997
45,22,1,1252,a-a,0,4.4338603,2.9300001
46,23,1,1008,*~*~*~*~*~*~*~*,1,4.4518595,1.8299999
47,23,1,1008,*~*~*~*~*~*~*~*,0,4.3458352,2.0100002
48,24,1,1080,[#G6;H0],1,4.1877918,6.053
49,24,1,1080,[#G6;H0],0,5.0107722,8.0500002
50,25,1,1245,[i][A+],1,5.9317083,12.95
51,25,1,1245,[i][A+],0,8.5813751,7.3499994
52,26,1,1158,[A;!r]=O,1,8.2797651,4.4000001
53,26,1,1158,[A;!r]=O,0,8.7771959,6.2600002
54,27,1,1137,[#X;!#7],1,8.1056652,10.469999
55,27,1,1137,[#X;!#7],0,10.495915,3.4900002
56,28,1,1225,[O][i]~[i]~[i]~[i]~[i]~[i]~[i]~[A],1,5.9926453,10.271
57,28,1,1225,[O][i]~[i]~[i]~[i]~[i]~[i]~[i]~[A],0,7.4191327,12.400001
58,29,1,1221,[OH][i]~[i]~[i]~[i]-*,1,8.5852175,5.0780001
59,29,1,1221,[OH][i]~[i]~[i]~[i]-*,0,7.363039,9.6499996
60,30,1,1164,[CH3],1,4.6342788,7.8200002
61,30,1,1164,[CH3],0,3.5315626,10.94
62,31,1,1075,[#7]~[v4],1,8.2907038,13.39
63,31,1,1075,[#7]~[v4],0,11.451828,8.3800001
64,32,1,1225,[O][i]~[i]~[i]~[i]~[i]~[i]~[i]~[A],1,3.117681,2.8599999
65,32,1,1225,[O][i]~[i]~[i]~[i]~[i]~[i]~[i]~[A],0,4.059155,1.5100002
66,33,1,1101,[#G6;H][i]~[i]~[i]-*,1,2.0526297,2.618
67,33,1,1101,[#G6;H][i]~[i]~[i]-*,0,3.4249349,3.46
68,34,1,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,1,3.7397223,0.44833326
69,34,1,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,0,3.605,1.0799999
70,35,1,1164,[CH3],1,3.7150588,1.5599999
71,35,1,1164,[CH3],0,3.5135596,1.773
72,36,1,1164,[CH3],1,3.6172953,3.0699997
73,36,1,1164,[CH3],0,3.8537714,4.355
74,37,1,1019,A[#G7],1,2.0375173,3.3270001
75,37,1,1019,A[#G7],0,3.3282559,5.0799999
76,38,1,1248,[r3],1,4.4317813,1.4600003
77,38,1,1248,[r3],0,4.4201179,2.6500001
78,39,1,1024,C([CH3])[CH3],1,4.731389,0.69199991
79,39,1,1024,C([CH3])[CH3],0,4.4732499,1.6700001
80,40,1,1247,[i][Ov2],1,3.1561568,1.7
81,40,1,1247,[i][Ov2],0,3.5239286,0.98000002
82,41,1,1054,[#7+],1,1.7861111,0.46000004
83,41,1,1054,[#7+],0,3.2163422,2.5500002
84,42,1,1224,[O][i]~[i]~[i]~[i]~[i]~[A],1,4.2676849,1.3499999
85,42,1,1224,[O][i]~[i]~[i]~[i]~[i]~[A],0,3.8406112,2.3143334
86,43,1,1109,[#G6H]C(=O)A=A,1,4.2876987,2.6599998
87,43,1,1109,[#G6H]C(=O)A=A,0,2.8506987,4.6000004
88,44,1,1027,Cl,1,4.4123573,0.63399982
89,44,1,1027,Cl,0,4.1852856,0.39199972
90,45,1,1241,[i][!i][i]~[i],1,4.4596558,2
91,45,1,1241,[i][!i][i]~[i],0,4.4162726,2.45
92,46,1,1164,[CH3],1,4.5865264,1.8299999
93,46,1,1164,[CH3],0,4.2550392,1.1005099
94,47,1,1161,[CH2][CH2][CH2],1,4.6342835,0.8166666
95,47,1,1161,[CH2][CH2][CH2],0,4.2634215,2.0100002
96,48,1,1035,[!#G4!H0]~*~*[!#G4],1,4.095294,2.9099998
97,48,1,1035,[!#G4!H0]~*~*[!#G4],0,4.4124284,6.053
98,49,1,1150,[*;i]A(A)A,1,5.5082502,7.6400003
99,49,1,1150,[*;i]A(A)A,0,4.536984,6.8266668
100,50,1,1017,A=A,1,5.8778572,12.95
101,50,1,1017,A=A,0,5.9912281,6.0000005
102,51,1,1150,[*;i]A(A)A,1,8.6927776,6.27
103,51,1,1150,[*;i]A(A)A,0,8.4699726,7.3499994
104,52,1,1032,O=A~A~A~A~[#X],1,8.2102566,3.3800001
105,52,1,1032,O=A~A~A~A~[#X],0,8.3413754,4.4000001
106,53,1,1139,[#X;!H0;r],1,8.0976286,5.8100004
107,53,1,1139,[#X;!H0;r],0,9.2421637,3.46
108,54,1,1080,[#G6;H0],1,7.9923959,5.9399996
109,54,1,1080,[#G6;H0],0,8.2321043,10.469999
110,55,1,1078,[#7r],1,10.399568,3.4900002
111,55,1,1078,[#7r],0,10.555037,2.165
112,56,1,1103,[#G6;H][i]~[i]~[i]~O,1,5.4700308,9.7709999
113,56,1,1103,[#G6;H][i]~[i]~[i]~O,0,6.698175,6.7999992
114,57,1,1017,A=A,1,5.6195931,11.67
115,57,1,1017,A=A,0,8.826045,7.7333336
116,58,1,1164,[CH3],1,9.0913334,3.1700001
117,58,1,1164,[CH3],0,8.1803246,5.0579996
118,59,1,1218,[OH][i]~[i]~[i]-*,1,8.4745455,6.2590008
119,59,1,1218,[OH][i]~[i]~[i]-*,0,5.8148689,9.6499996
120,60,1,1055,[#7;!H0;v1],1,3.9809504,3.9200001
121,60,1,1055,[#7;!H0;v1],0,5.1375179,7.7700005
122,61,1,1245,[i][A+],1,2.7471666,6.4200001
123,61,1,1245,[i][A+],0,4.1641397,9.6399994
124,62,1,1140,[#X;!H0;v1],1,9.4651995,5.3699999
125,62,1,1140,[#X;!H0;v1],0,7.5180087,13.39
126,63,1,1008,*~*~*~*~*~*~*~*,1,11.008276,5.7799997
127,63,1,1008,*~*~*~*~*~*~*~*,0,11.841616,8.3800001
128,64,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,2.5316668,1.8099999
129,64,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,3.7569697,2.79
130,65,1,1099,[#G6;H][i]~[i](~*)~*,1,4.3430557,0.6900003
131,65,1,1099,[#G6;H][i]~[i](~*)~*,0,3.5945909,1.4899998
132,66,1,1027,Cl,1,2.1810668,1.5526667
133,66,1,1027,Cl,0,1.9770784,2.618
134,67,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,3.1972728,1.02
135,67,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,3.633625,3.46
136,68,0,1027,Cl,1,3.6366668,0.38999987
137,68,0,1027,Cl,0,3.8427777,0.098333359
138,69,0,1008,*~*~*~*~*~*~*~*,1,4.0374999,0.2249999
139,69,1,1008,*~*~*~*~*~*~*~*,0,3.4319999,0.75999999
140,70,1,1035,[!#G4!H0]~*~*[!#G4],1,3.3566666,0.65999985
141,70,1,1035,[!#G4!H0]~*~*[!#G4],0,3.9105453,1.5599999
142,71,1,1008,*~*~*~*~*~*~*~*,1,3.1121428,0.92999983
143,71,1,1008,*~*~*~*~*~*~*~*,0,3.9149761,1.3345001
144,72,1,1251,[r][CH3],1,3.3151841,3.0699997
145,72,1,1251,[r][CH3],0,3.976052,0.82450032
146,73,1,1225,[O][i]~[i]~[i]~[i]~[i]~[i]~[i]~[A],1,4.2287502,2.3400002
147,73,1,1225,[O][i]~[i]~[i]~[i]~[i]~[i]~[i]~[A],0,3.5380001,4.165
148,74,1,1014,A([#G7])[#G7],1,1.4754705,2.8470001
149,74,1,1014,A([#G7])[#G7],0,2.83375,0.85000014
150,75,1,1229,[i]([!i])[!i],1,3.4734092,2.77
151,75,1,1229,[i]([!i])[!i],0,3.1761904,5.0799999
152,76,1,1008,*~*~*~*~*~*~*~*,1,4.5328569,0.61000013
153,76,1,1008,*~*~*~*~*~*~*~*,0,4.3531666,1.4600003
154,77,1,1161,[CH2][CH2][CH2],1,4.9965277,0.99000025
155,77,1,1161,[CH2][CH2][CH2],0,4.1057124,1.8850002
156,78,1,1241,[i][!i][i]~[i],1,4.533,0.34499979
157,78,0,1241,[i][!i][i]~[i],0,4.9793749,0.17549992
158,79,1,1085,[#G6;H]AAA~[#X],1,4.4850001,1.6700001
159,79,1,1085,[#G6;H]AAA~[#X],0,4.4693332,0.88199997
160,80,1,1129,[#G7;H0],1,3.0852647,0.73000002
161,80,1,1129,[#G7;H0],0,3.2270491,1.7
162,81,1,1129,[#G7;H0],1,3.5983334,0.38000011
163,81,1,1129,[#G7;H0],0,3.4886842,0.98000002
164,82,1,1060,[#7](*[i])*[i],1,1.6925,0.23000002
165,82,1,1060,[#7](*[i])*[i],0,1.8609999,0.32500005
166,83,1,1164,[CH3],1,3.3699999,1.47
167,83,1,1164,[CH3],0,3.0780501,2.5500002
168,84,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,4.3935385,0.88999987
169,84,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,4.1508212,1.1099997
170,85,1,1110,[#G6H]C(=O)A=A[*!r],1,3.3377779,0.25
171,85,1,1110,[#G6H]C(=O)A=A[*!r],0,4.1423111,2.3143334
172,86,1,1229,[i]([!i])[!i],1,4.6064286,2.6399999
173,86,1,1229,[i]([!i])[!i],0,4.1702719,1.6199999
174,87,1,1001,*#*,1,2.1786203,2.04
175,87,1,1001,*#*,0,4.362875,4.1300001
176,88,1,1241,[i][!i][i]~[i],1,4.2740002,0.63399982
177,88,0,1241,[i][!i][i]~[i],0,4.5968332,0.051499844
178,89,0,1029,I,1,4.125,0.13999987
179,89,1,1029,I,0,4.2305002,0.37599993
180,90,1,1164,[CH3],1,4.3826876,0.13849974
181,90,1,1164,[CH3],0,4.5476193,2
182,91,1,1032,O=A~A~A~A~[#X],1,3.9725001,2.45
183,91,1,1032,O=A~A~A~A~[#X],0,4.5148888,1.6099999
184,92,1,1032,O=A~A~A~A~[#X],1,4.7687502,1.0700002
185,92,1,1032,O=A~A~A~A~[#X],0,4.454,1.8299999
186,93,1,1009,*~*~*~*~*~*~*~*~*,1,4.4917517,0.48050976
187,93,1,1009,*~*~*~*~*~*~*~*~*,0,4.0521431,0.8599999
188,94,1,1164,[CH3],1,4.7021389,0.8166666
189,94,1,1164,[CH3],0,4.5325003,0.099999905
190,95,1,1164,[CH3],1,4.4561667,1.4933336
191,95,1,1164,[CH3],0,3.9372373,1.6792498
192,96,1,1129,[#G7;H0],1,3.3999999,2.9099998
193,96,1,1129,[#G7;H0],0,4.3849998,1.3600001
194,97,1,1017,A=A,1,3.62675,6.053
195,97,0,1017,A=A,0,5.46,1.3299999
196,98,1,1137,[#X;!#7],1,4.573,7.6400003
197,98,1,1137,[#X;!#7],0,6.4435,3.4500003
198,99,1,1163,[CH2][CH2][CH3],1,4.9109526,1.0950003
199,99,1,1163,[CH2][CH2][CH3],0,4.3499999,6.8266668
200,100,1,1072,[#7]~*~[v4],1,2.9145,8.665
201,100,1,1072,[#7]~*~[v4],0,8.5718184,12.309999
202,101,1,1150,[*;i]A(A)A,1,6.935926,6.0000005
203,101,1,1150,[*;i]A(A)A,0,5.1410003,2.7899997
204,102,1,1001,*#*,1,8.3599997,3.1500006
205,102,1,1001,*#*,0,9.1087503,6.27
206,103,1,1230,[i]*C,1,7.2093749,4.0550003
207,103,1,1230,[i]*C,0,9.4784498,7.3499994
208,104,1,1233,[i]A[#X],1,7.9036841,2.2700005
209,104,1,1233,[i]A[#X],0,8.5015001,3.1500001
210,105,1,1150,[*;i]A(A)A,1,8.1992855,2.5900002
211,105,1,1150,[*;i]A(A)A,0,8.4711084,4.4000001
212,106,1,1025,C=C,1,8.5036669,2.8499994
213,106,1,1025,C=C,0,7.843854,5.8100004
214,107,1,1255,a[#X],1,9.1988888,2.5
215,107,1,1255,a[#X],0,9.2811108,3.46
216,108,1,1167,[N+]***[#X],1,8.3423996,3.6800003
217,108,1,1167,[N+]***[#X],0,7.6119566,5.9399996
218,109,1,1019,A[#G7],1,6.739327,9.2199993
219,109,1,1019,A[#G7],0,10.515177,3.4149995
220,110,1,1026,CC(C)C,1,10.950209,0.71000004
221,110,1,1026,CC(C)C,0,10.167719,3.4900002
222,111,1,1161,[CH2][CH2][CH2],1,10.742315,1.2449999
223,111,1,1161,[CH2][CH2][CH2],0,10.425385,1.9299994
224,112,1,1156,[A+]aaa[A+],1,3.4438627,4.0809999
225,112,1,1156,[A+]aaa[A+],0,6.4009728,8.1199999
226,113,1,1129,[#G7;H0],1,5.7777777,2.7899997
227,113,1,1129,[#G7;H0],0,7.4512272,6.4899998
228,114,1,1128,[#G6]~[i]~/[i]=[i]~/[#G6],1,2.8123529,3.9099998
229,114,1,1128,[#G6]~[i]~/[i]=[i]~/[#G6],0,7.4550962,8.1199999
230,115,1,1095,[#G6;H][i](~[i]-*)~[i]-*,1,7.9341288,7.7333336
231,115,1,1095,[#G6;H][i](~[i]-*)~[i]-*,0,9.4206562,3.4599996
232,116,1,1232,[i]A[#G6],1,8.3461361,1.3400002
233,116,1,1232,[i]A[#G6],0,9.41922,3.1700001
234,117,1,1253,aA=O,1,7.7554636,3.7180004
235,117,1,1253,aA=O,0,8.6244965,4.9499993
236,118,1,1236,[i]C(=O)C,1,7.1321211,5.9500008
237,118,1,1236,[i]C(=O)C,0,9.2263031,2.0630007
238,119,1,1080,[#G6;H0],1,4.6513848,5.1600003
239,119,1,1080,[#G6;H0],0,6.8232222,9.6499996
240,120,1,1137,[#X;!#7],1,3.6085715,3.9200001
241,120,1,1137,[#X;!#7],0,4.5733714,1.3900001
242,121,1,1137,[#X;!#7],1,4.5007672,7.7700005
243,121,1,1137,[#X;!#7],0,6.0207524,3.4066668
244,122,1,1009,*~*~*~*~*~*~*~*~*,1,2.4969001,6.4200001
245,122,1,1009,*~*~*~*~*~*~*~*~*,0,2.9974334,3.6600001
246,123,1,1009,*~*~*~*~*~*~*~*~*,1,4.7078376,5.4300003
247,123,1,1009,*~*~*~*~*~*~*~*~*,0,3.3594666,9.6399994
248,124,1,1035,[!#G4!H0]~*~*[!#G4],1,9.3050003,5.3699999
249,124,1,1035,[!#G4!H0]~*~*[!#G4],0,9.5719995,1.8600006
250,125,1,1070,[#7]~*(~*~*)~*~*,1,8.0931578,13.39
251,125,1,1070,[#7]~*(~*~*)~*~*,0,6.9428596,10.23
252,126,1,1013,A([#G7])([#G7])[#G7],1,12.055833,0.80000019
253,126,1,1013,A([#G7])([#G7])[#G7],0,10.268824,5.7799997
254,127,1,1187,[OH]C,1,13.61614,6.2833328
255,127,1,1187,[OH]C,0,9.4333334,4.1500006
256,128,1,1122,[#G6H][i](=O)[i](~[i]-*)~[i]~[i]-*,1,2.98,0.4000001
257,128,1,1122,[#G6H][i](=O)[i](~[i]-*)~[i]~[i]-*,0,2.2114286,1.8099999
258,129,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,3.1849999,2.79
259,129,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,3.884074,0.79999971
260,130,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,4.5085001,0.26000023
261,130,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,4.13625,0.39999986
262,131,1,1133,[#N]aa[A!i],1,3.3428571,0.5
263,131,1,1133,[#N]aa[A!i],0,4.0351248,1.3599999
264,132,1,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,1,2.155,0.50999999
265,132,1,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,0,2.1984444,1.5526667
266,133,1,1115,[#G6H]C(=O)[*;i][*;i][*;i]~O,1,1.527125,1.4679999
267,133,1,1115,[#G6H]C(=O)[*;i][*;i][*;i]~O,0,2.377037,2.1100001
268,134,1,1123,[#G6H][i](=O)[i](~[i]~[i]-*)~[i]~[i]-*,1,2.9025002,0.44000006
269,134,1,1123,[#G6H][i](=O)[i](~[i]~[i]-*)~[i]~[i]-*,0,3.3657143,0.8900001
270,135,1,1151,[*;i][C;!i],1,4.3272223,0.6900003
271,135,1,1151,[*;i][C;!i],0,2.940028,3.0945001
272,139,1,1035,[!#G4!H0]~*~*[!#G4],1,3.1916666,0.33000016
273,139,0,1035,[!#G4!H0]~*~*[!#G4],0,3.7925,0.13999987
274,140,0,1160,[Av1][i]~[i]~[i]~[i]~[i][Av1],1,3.27,0.65999985
275,140,0,1160,[Av1][i]~[i]~[i]~[i]~[i][Av1],0,3.4433334,0.3599999
276,141,1,1249,[r6],1,3.8026667,1.5599999
277,141,1,1249,[r6],0,4.04,0.54999971
278,142,0,1160,[Av1][i]~[i]~[i]~[i]~[i][Av1],1,2.9549999,0.66999984
279,142,1,1160,[Av1][i]~[i]~[i]~[i]~[i][Av1],0,3.23,0.75999999
280,143,0,1041,[#7!H0;+0],1,4.4514999,0.0030002594
281,143,1,1041,[#7!H0;+0],0,3.7003667,0.98149991
282,144,1,1101,[#G6;H][i]~[i]~[i]-*,1,3.5919545,1.0884998
283,144,1,1101,[#G6;H][i]~[i]~[i]-*,0,2.9346251,3.0699997
284,145,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,4.0165,0.5
285,145,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,3.9517834,0.82450032
286,146,1,1224,[O][i]~[i]~[i]~[i]~[i]~[A],1,3.6800001,0.57000017
287,146,1,1224,[O][i]~[i]~[i]~[i]~[i]~[A],0,4.4781818,2.1700001
288,147,1,1152,[*;q3],1,3.8783998,0.55699968
289,147,1,1152,[*;q3],0,3.4164286,4.165
290,148,1,1013,A([#G7])([#G7])[#G7],1,0.90133333,2.6070001
291,148,1,1013,A([#G7])([#G7])[#G7],0,1.7886363,1.5500001
292,149,1,1164,[CH3],1,2.9656248,0.38000011
293,149,1,1164,[CH3],0,2.5699999,0.51999998
294,150,1,1032,O=A~A~A~A~[#X],1,3.2465384,2.77
295,150,1,1032,O=A~A~A~A~[#X],0,3.8011112,1
296,151,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,2.0877779,4.0499997
297,151,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,3.9925001,2.6900001
298,152,1,1032,O=A~A~A~A~[#X],1,4.4425001,0.61000013
299,152,0,1032,O=A~A~A~A~[#X],0,4.6533332,0.28000021
300,153,1,1019,A[#G7],1,3.9749999,0.54999995
301,153,1,1019,A[#G7],0,4.6557002,0.84000015
302,154,0,1009,*~*~*~*~*~*~*~*~*,1,5.0840001,0.99000025
303,154,1,1009,*~*~*~*~*~*~*~*~*,0,4.9340477,0.34250021
304,155,1,1241,[i][!i][i]~[i],1,3.8513339,0.92999983
305,155,1,1241,[i][!i][i]~[i],0,4.2510715,1.8850002
306,156,0,1157,[A;!i][i]~[i]~[i][A;!i],1,4.6399999,0.11999989
307,156,0,1157,[A;!i][i]~[i]~[i][A;!i],0,4.4616666,0.19500017
308,158,0,1008,*~*~*~*~*~*~*~*,1,4.3500004,1.4000001
309,158,0,1008,*~*~*~*~*~*~*~*,0,4.6199999,1.4000001
310,159,1,1008,*~*~*~*~*~*~*~*,1,4.1948333,0.69000006
311,159,1,1008,*~*~*~*~*~*~*~*,0,4.7438335,0.072000027
312,160,1,1132,[#N][i][i][i][#N],1,3.0434999,0.73000002
313,160,1,1132,[#N][i][i][i][#N],0,3.1145,0.12000012
314,161,1,1246,[i][CH3],1,3.232625,0.17549992
315,161,1,1246,[i][CH3],0,3.2253335,1.7
316,162,1,1027,Cl,1,3.645,0.37000012
317,162,1,1027,Cl,0,3.54,0.069999933
318,163,1,1030,N(O)=O,1,3.381,0.23000002
319,163,1,1030,N(O)=O,0,3.527143,0.98000002
320,164,0,1161,[CH2][CH2][CH2],1,1.64,0.22000003
321,164,0,1161,[CH2][CH2][CH2],0,1.745,0.029999971
322,165,0,1008,*~*~*~*~*~*~*~*,1,1.8833333,0.099999905
323,165,0,1008,*~*~*~*~*~*~*~*,0,1.8275,0.32500005
324,166,0,1024,C([CH3])[CH3],1,3.605,0.23000002
325,166,1,1024,C([CH3])[CH3],0,3.3028572,1.47
326,167,1,1019,A[#G7],1,2.8901,0.56650019
327,167,1,1019,A[#G7],0,3.266,2.5500002
328,168,1,1243,[i][#G6v2],1,4.4246664,0.88999987
329,168,1,1243,[i][#G6v2],0,4.3235002,0.3499999
330,169,1,1253,aA=O,1,3.9452143,1.0065002
331,169,1,1253,aA=O,0,4.3564286,0.64999962
332,170,1,1151,[*;i][C;!i],1,3.4100001,0.059999943
333,170,1,1151,[*;i][C;!i],0,3.28,0.21000004
334,171,1,1255,a[#X],1,4.2538753,0.53400016
335,171,1,1255,a[#X],0,4.0148096,2.3143334
336,172,0,1102,[#G6;H][i]~[i]~[i][!i][!i],1,5.3650002,0.6699996
337,172,1,1102,[#G6;H][i]~[i]~[i][!i][!i],0,4.0374999,1.9499998
338,173,1,1164,[CH3],1,4.5971365,0.57000017
339,173,1,1164,[CH3],0,3.5833333,1.0999999
340,174,1,1008,*~*~*~*~*~*~*~*,1,2.0471427,2.04
341,174,1,1008,*~*~*~*~*~*~*~*,0,2.2622879,0.7980001
342,175,0,1085,[#G6;H]AAA~[#X],1,2.6976666,2.9429998
343,175,1,1085,[#G6;H]AAA~[#X],0,5.362,0.43000031
344,176,0,1133,[#N]aa[A!i],1,4.3829999,0.63399982
345,176,0,1133,[#N]aa[A!i],0,4.165,0.050000191
346,179,0,1021,Br,1,4.1210003,0.1340003
347,179,0,1021,Br,0,4.3400002,0.17999983
348,180,0,1243,[i][#G6v2],1,4.3868332,0.13849974
349,180,1,1243,[i][#G6v2],0,4.3801999,0.061999798
350,181,0,1152,[*;q3],1,4.4144444,0.51466656
351,181,1,1152,[*;q3],0,4.6475,2
352,182,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,4.7200003,0.48000002
353,182,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,3.2249999,1.4300001
354,183,1,1164,[CH3],1,4.7021112,0.1500001
355,183,1,1164,[CH3],0,4.4212775,1.6099999
356,184,0,1019,A[#G7],1,4.9666667,0.03000021
357,184,1,1019,A[#G7],0,4.6500001,1.0700002
358,185,0,1162,[CH2][CH2][CH2][CH2][CH3],1,4.9113331,0.058499813
359,185,1,1162,[CH2][CH2][CH2][CH2][CH3],0,4.2824998,1.8299999
360,186,0,1161,[CH2][CH2][CH2],1,4.6802549,0.28050995
361,186,0,1161,[CH2][CH2][CH2],0,4.3975,0.10999966
362,187,0,1129,[#G7;H0],1,4.0349998,0.28999972
363,187,0,1129,[#G7;H0],0,4.059,0.8599999
364,188,0,1032,O=A~A~A~A~[#X],1,4.4816666,0.8166666
365,188,1,1032,O=A~A~A~A~[#X],0,4.8123751,0.21799994
366,189,0,1019,A[#G7],1,4.5,0
367,189,0,1019,A[#G7],0,4.5650001,0.069999695
368,190,1,1025,C=C,1,4.6483331,0.28000021
369,190,1,1025,C=C,0,4.3841043,1.4933336
370,191,1,1085,[#G6;H]AAA~[#X],1,3.8773334,1.23
371,191,1,1085,[#G6;H]AAA~[#X],0,3.9885833,1.3692498
372,192,0,1050,[#7!H0][i]~[i]~[i]-*,1,2.5050001,0.0099999905
373,192,0,1050,[#7!H0][i]~[i]~[i]-*,0,3.9966667,2.1299999
374,193,1,1151,[*;i][C;!i],1,4.4425001,0.4000001
375,193,1,1151,[*;i][C;!i],0,4.3562498,1.3600001
376,194,0,1053,[#7!H0][i]~[i]~[i]~[i]~[i]-*,1,2.5799999,0.059999704
377,194,0,1053,[#7!H0][i]~[i]~[i]~[i]~[i]-*,0,4.6735001,6.053
378,196,1,1042,[#7!H0;+1],1,2.1566668,3.5699999
379,196,1,1042,[#7!H0;+1],0,8.1975002,0.21000004
380,197,1,1069,[#7][CH3],1,5.7896667,2.9333329
381,197,1,1069,[#7][CH3],0,7.0973334,1.8100004
382,198,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,4.3400002,0.44000006
383,198,1,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,5.1393332,0.12833357
384,199,1,1170,[N+]C(C)(C),1,6.2620001,1.5866671
385,199,1,1170,[N+]C(C)(C),0,3.2877779,4.9300003
386,200,0,1053,[#7!H0][i]~[i]~[i]~[i]~[i]-*,1,-0.48333332,1.51
387,200,1,1053,[#7!H0][i]~[i]~[i]~[i]~[i]-*,0,4.3707142,7.0949998
388,201,1,1251,[r][CH3],1,10.985714,3.1399994
389,201,1,1251,[r][CH3],0,4.3474998,8.2799997
390,202,0,1224,[O][i]~[i]~[i]~[i]~[i]~[A],1,6.5,6.0000005
391,202,1,1224,[O][i]~[i]~[i]~[i]~[i]~[A],0,7.1538887,1.8466663
392,203,1,1069,[#7][CH3],1,4.9375,2.4199998
393,203,1,1069,[#7][CH3],0,5.2766666,1.9499998
394,204,1,1063,[#7](~[v4])~[v4],1,8.1999998,3.1500006
395,204,0,1063,[#7](~[v4])~[v4],0,8.6000004,0.60000038
396,205,1,1025,C=C,1,10.875,1.1999998
397,205,1,1025,C=C,0,7.3425002,5.3099999
398,206,0,1078,[#7r],1,7.3225002,4.0550003
399,206,1,1078,[#7r],0,7.1716666,1.29
400,207,1,1024,C([CH3])[CH3],1,10.947416,2.6799994
401,207,1,1024,C([CH3])[CH3],0,7.2750001,6
402,208,1,1159,[A;i][A;H2],1,7.4766665,1.27
403,208,1,1159,[A;i][A;H2],0,8.100769,2.2700005
404,209,1,1069,[#7][CH3],1,8.4766665,0.96999931
405,209,1,1069,[#7][CH3],0,8.5218182,3.1500001
406,210,1,1071,[#7]~*~[v3],1,8.6004543,2.3400002
407,210,1,1071,[#7]~*~[v3],0,7.7579999,1.75
408,211,1,1078,[#7r],1,7.9263635,4.3200002
409,211,1,1078,[#7r],0,8.970458,2.7449999
410,212,1,1170,[N+]C(C)(C),1,7.9757142,1
411,212,1,1170,[N+]C(C)(C),0,8.9656248,2.8499994
412,213,1,1231,[i]*[+],1,7.5060415,3.9700003
413,213,1,1231,[i]*[+],0,8.1816664,5.8100004
414,214,1,1133,[#N]aa[A!i],1,9.0550003,2.5
415,214,1,1133,[#N]aa[A!i],0,9.3140001,1.1599998
416,215,1,1055,[#7;!H0;v1],1,9.6966667,1.5700006
417,215,1,1055,[#7;!H0;v1],0,9.0040741,3.46
418,216,1,1016,A([#X])([#X])[#X],1,8.3414707,1.6999998
419,216,1,1016,A([#X])([#X])[#X],0,8.3443747,3.6800003
420,217,1,1015,A([#N])([#N])[#N],1,6.1268749,2.6700001
421,217,1,1015,A([#N])([#N])[#N],0,8.4040003,5.1899996
422,218,1,1167,[N+]***[#X],1,7.8230772,5.1499996
423,218,1,1167,[N+]***[#X],0,5.6555767,8.75
424,219,1,1042,[#7!H0;+1],1,10.854615,1
425,219,1,1042,[#7!H0;+1],0,9.4119997,2.645
426,220,1,1056,[#7;!H0;v3],1,10.991,0.71000004
427,220,0,1056,[#7;!H0;v3],0,10.882222,0.1833334
428,221,1,1056,[#7;!H0;v3],1,9.9203329,2.8200002
429,221,1,1056,[#7;!H0;v3],0,10.442593,3.3100004
430,222,1,1055,[#7;!H0;v1],1,10.560952,0.66333389
431,222,1,1055,[#7;!H0;v1],0,10.857727,1.2449999
432,223,1,1024,C([CH3])[CH3],1,10.51125,1.2799997
433,223,1,1024,C([CH3])[CH3],0,10.387222,1.8866663
434,224,1,1226,[av3]a([+])[av3],1,3.1161249,3.951
435,224,1,1226,[av3]a([+])[av3],0,3.7351851,1.5333333
436,225,1,1133,[#N]aa[A!i],1,6.3053002,4.5300002
437,225,1,1133,[#N]aa[A!i],0,6.5135293,8.1199999
438,226,1,1096,[#G6;H][i](~[i]-*)~[i]~[i]-*,1,5.52,2.7899997
439,226,1,1096,[#G6;H][i](~[i]-*)~[i]~[i]-*,0,6.0999999,1.23
440,227,1,1020,Aaa[A;i],1,8.1491108,6.4899998
441,227,1,1020,Aaa[A;i],0,6.9680767,3.6399999
442,228,1,1157,[A;!i][i]~[i]~[i][A;!i],1,2.2850001,3.9099998
443,228,1,1157,[A;!i][i]~[i]~[i][A;!i],0,3.281111,1.6400001
444,229,1,1157,[A;!i][i]~[i]~[i][A;!i],1,7.0240908,8.1199999
445,229,1,1157,[A;!i][i]~[i]~[i][A;!i],0,7.7711668,5.5999994
446,230,1,1230,[i]*C,1,9.5531254,6.6500001
447,230,1,1230,[i]*C,0,5.9913335,2.2833333
448,231,1,1252,a-a,1,8.3340664,2.3700004
449,231,1,1252,a-a,0,10.326148,1.124999
450,232,1,1101,[#G6;H][i]~[i]~[i]-*,1,8.4735003,1.3400002
451,232,1,1101,[#G6;H][i]~[i]~[i]-*,0,8.2399998,0.53999996
452,233,1,1080,[#G6;H0],1,9.1853333,3.1700001
453,233,1,1080,[#G6;H0],0,9.77005,1.9124994
454,234,1,1025,C=C,1,8.003334,1.1200004
455,234,1,1025,C=C,0,7.5961189,3.7180004
456,235,1,1151,[*;i][C;!i],1,9.6005554,1.8049994
457,235,1,1151,[*;i][C;!i],0,7.9487629,4.3574996
458,236,1,1032,O=A~A~A~A~[#X],1,4.2417464,1.3700001
459,236,1,1032,O=A~A~A~A~[#X],0,8.288271,5.4700003
460,237,1,1243,[i][#G6v2],1,9.5004759,0.30999947
461,237,1,1243,[i][#G6v2],0,9.1196804,2.0630007
462,238,1,1243,[i][#G6v2],1,5.2625003,5.1600003
463,238,1,1243,[i][#G6v2],0,4.3797779,2.5700002
464,239,1,1040,[#16H],1,5.3059998,5.79
465,239,1,1040,[#16H],0,9.857667,1.3000002
466,240,1,1234,[i]C,1,3.2181666,2.1500001
467,240,1,1234,[i]C,0,4.1291113,3.9200001
468,241,1,1050,[#7!H0][i]~[i]~[i]-*,1,4.7259164,0.86999989
469,241,1,1050,[#7!H0][i]~[i]~[i]-*,0,4.44625,1.3
470,242,1,1052,[#7!H0][i]~[i]~[i]~[i]-*,1,3.9973333,3.155
471,242,1,1052,[#7!H0][i]~[i]~[i]~[i]-*,0,4.7704644,7.7700005
472,243,1,1157,[A;!i][i]~[i]~[i][A;!i],1,6.6076188,3.4066668
473,243,1,1157,[A;!i][i]~[i]~[i][A;!i],0,5.8495831,2
474,244,1,1050,[#7!H0][i]~[i]~[i]-*,1,2.2335713,6.4200001
475,244,1,1050,[#7!H0][i]~[i]~[i]-*,0,2.8320456,3.4224999
476,245,1,1052,[#7!H0][i]~[i]~[i]~[i]-*,1,2.9289167,3.6600001
477,245,1,1052,[#7!H0][i]~[i]~[i]~[i]-*,0,3.0431111,2.27
478,246,1,1152,[*;q3],1,4.2105885,2.77
479,246,1,1152,[*;q3],0,5.1304998,5.4300003
480,247,1,1129,[#G7;H0],1,2.2516665,4.46
481,247,1,1129,[#G7;H0],0,4.382051,9.46
482,248,0,1041,[#7!H0;+0],1,7.1300001,3.1700001
483,248,1,1041,[#7!H0;+0],0,11.48,0.47000027
484,249,1,1150,[*;i]A(A)A,1,9.3381815,0.71000004
485,249,1,1150,[*;i]A(A)A,0,10.215,1.46
486,250,1,1035,[!#G4!H0]~*~*[!#G4],1,8.7449999,5.5500002
487,250,1,1035,[!#G4!H0]~*~*[!#G4],0,7.5065002,13.39
488,251,1,1035,[!#G4!H0]~*~*[!#G4],1,5.0666666,6.3400002
489,251,1,1035,[!#G4!H0]~*~*[!#G4],0,8.6314335,9.1100006
490,252,1,1021,Br,1,11.97,0.80000019
491,252,1,1021,Br,0,12.09875,0.34000015
492,253,1,1090,[#G6;H]C[#G6],1,10.92875,1.8299999
493,253,1,1090,[#G6;H]C[#G6],0,9.6822224,5.7799997
494,254,1,1019,A[#G7],1,12.315186,5.0033331
495,254,1,1019,A[#G7],0,14.787,2.2200003
496,255,1,1022,C(=O)O,1,8.5179996,1.7499995
497,255,1,1022,C(=O)O,0,9.9418516,4.1500006
498,256,0,1151,[*;i][C;!i],1,2.8299999,0.019999981
499,256,0,1151,[*;i][C;!i],0,3.0799999,0.36000013
500,257,0,1132,[#N][i][i][i][#N],1,2.6433334,1.8099999
501,257,1,1132,[#N][i][i][i][#N],0,1.8875,0.22000003
502,259,0,1102,[#G6;H][i]~[i]~[i][!i][!i],1,3.9952776,0.79999971
503,259,0,1102,[#G6;H][i]~[i]~[i][!i][!i],0,3.6616666,0.33999991
504,260,1,1164,[CH3],1,4.5250001,0.26000023
505,260,0,1164,[CH3],0,4.4699998,0.079999924
506,261,0,1163,[CH2][CH2][CH3],1,4.2249999,0.050000191
507,261,1,1163,[CH2][CH2][CH3],0,4.1066666,0.39999986
508,262,0,1246,[i][CH3],1,3.3366666,0.22000003
509,262,0,1246,[i][CH3],0,3.3475001,0.5
510,263,0,1152,[*;q3],1,4.13025,0.099499702
511,263,0,1152,[*;q3],0,3.9400001,1.3599999
512,264,0,1122,[#G6H][i](=O)[i](~[i]-*)~[i]~[i]-*,1,2.3200002,0.29999995
513,264,0,1122,[#G6H][i](=O)[i](~[i]-*)~[i]~[i]-*,0,1.99,0.059999943
514,265,1,1121,[#G6H][i](=O)[i](~[i]-*)~[i]-*,1,1.8776667,1.0426667
515,265,0,1121,[#G6H][i](=O)[i](~[i]-*)~[i]-*,0,2.8400002,0.20000005
516,266,1,1121,[#G6H][i](=O)[i](~[i]-*)~[i]-*,1,1.3004999,1.388
517,266,1,1121,[#G6H][i](=O)[i](~[i]-*)~[i]-*,0,1.75375,0.69499993
518,267,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,2.2425001,1.5600001
519,267,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,2.4846666,2.1100001
520,268,0,1027,Cl,1,2.9100001,0.44000006
521,268,0,1027,Cl,0,2.895,0.1500001
522,269,0,1129,[#G7;H0],1,3.3133333,0.12999988
523,269,1,1129,[#G7;H0],0,3.405,0.8900001
524,270,1,1026,CC(C)C,1,4.4749999,0.12000036
525,270,0,1026,CC(C)C,0,4.0316668,0.38333344
526,271,0,1153,[+1],1,3.4628334,0.37433338
527,271,1,1153,[+1],0,2.6786251,3.0945001
528,272,0,1027,Cl,1,3.2550001,0.31000018
529,272,1,1027,Cl,0,3.1599998,0.22000003
530,276,0,1150,[*;i]A(A)A,1,3.7386668,0.88599992
531,276,0,1150,[*;i]A(A)A,0,3.8666666,1.5599999
532,277,0,1160,[Av1][i]~[i]~[i]~[i]~[i][Av1],1,3.9649999,0.54999971
533,277,0,1160,[Av1][i]~[i]~[i]~[i]~[i][Av1],0,4.0900002,0.21000004
534,279,0,1035,[!#G4!H0]~*~*[!#G4],1,2.9099998,0.12000012
535,279,0,1035,[!#G4!H0]~*~*[!#G4],0,3.55,0.11999989
536,281,0,1035,[!#G4!H0]~*~*[!#G4],1,3.5495,0.98149991
537,281,0,1035,[!#G4!H0]~*~*[!#G4],0,3.9266667,0.21333337
538,282,1,1121,[#G6H][i](=O)[i](~[i]-*)~[i]-*,1,3.3965001,0.1724999
539,282,1,1121,[#G6H][i](=O)[i](~[i]-*)~[i]-*,0,3.7036428,1.0884998
540,283,1,1009,*~*~*~*~*~*~*~*~*,1,1.5275,0.62
541,283,1,1009,*~*~*~*~*~*~*~*~*,0,4.3417501,0.13999987
542,284,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,3.865,0.050000191
543,284,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,4.0922499,0.5
544,285,1,1020,Aaa[A;i],1,3.7075,0.29999995
545,285,1,1020,Aaa[A;i],0,4.1146388,0.66116691
546,286,0,1025,C=C,1,3.9200001,0.039999962
547,286,0,1025,C=C,0,3.52,0.4000001
548,287,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,4.3337498,2.1700001
549,287,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,4.8633332,0.5999999
550,288,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,3.8366666,0.52999973
551,288,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,3.941,0.53199983
552,289,1,1253,aA=O,1,4.0666666,4.165
553,289,1,1253,aA=O,0,2.2460001,1.79
554,290,0,1027,Cl,1,0.57749999,0.23499998
555,290,1,1027,Cl,0,1.0632501,2.6070001
556,291,1,1230,[i]*C,1,2.2980001,1.22
557,291,1,1230,[i]*C,0,1.3641666,0.63999999
558,292,0,1021,Br,1,2.9549999,0.032000065
559,292,1,1021,Br,0,2.9691665,0.38000011
560,293,0,1025,C=C,1,2.55,0.019999981
561,293,0,1025,C=C,0,2.5899999,0.51999998
562,294,1,1009,*~*~*~*~*~*~*~*~*,1,3.8614285,2.77
563,294,1,1009,*~*~*~*~*~*~*~*~*,0,2.5291667,0.93000007
564,295,0,1008,*~*~*~*~*~*~*~*,1,3.5150001,0.73000002
565,295,1,1008,*~*~*~*~*~*~*~*,0,3.8828571,0.3900001
566,296,1,1032,O=A~A~A~A~[#X],1,1.5383333,4.0499997
567,296,0,1032,O=A~A~A~A~[#X],0,3.1866667,0.16000009
568,297,1,1110,[#G6H]C(=O)A=A[*!r],1,4.6820002,0.82999992
569,297,1,1110,[#G6H]C(=O)A=A[*!r],0,3.5,2.3600001
570,298,0,1033,O=C[Ov2],1,4.2399998,0.040000439
571,298,0,1033,O=C[Ov2],0,4.645,0.36999989
572,300,0,1021,Br,1,3.8299999,0.52000022
573,300,0,1021,Br,0,4.1199999,0
574,301,0,1085,[#G6;H]AAA~[#X],1,4.6149998,0.29000044
575,301,0,1085,[#G6;H]AAA~[#X],0,4.6828332,0.84000015
576,303,0,1164,[CH3],1,4.9775,0.25
577,303,0,1164,[CH3],0,4.876111,0.16000032
578,304,0,1024,C([CH3])[CH3],1,3.7735567,0.040670156
579,304,1,1024,C([CH3])[CH3],0,3.898,0.92999983
580,305,1,1249,[r6],1,4.8369999,0.38500023
581,305,1,1249,[r6],0,3.9255555,1.8499999
582,310,1,1150,[*;i]A(A)A,1,4.3175001,0.69000006
583,310,0,1150,[*;i]A(A)A,0,3.9495001,0.021000147
584,311,0,1163,[CH2][CH2][CH3],1,4.7506666,0.072000027
585,311,0,1163,[CH2][CH2][CH3],0,4.737,0.041000366
586,312,1,1133,[#N]aa[A!i],1,3.0148749,0.73000002
587,312,0,1133,[#N]aa[A!i],0,3.0816665,0.024999857
588,313,0,1021,Br,1,3.1199999,0
589,313,1,1021,Br,0,3.1131251,0.12000012
590,314,0,1133,[#N]aa[A!i],1,3.27825,0.15949965
591,314,0,1133,[#N]aa[A!i],0,3.187,0.0090003014
592,315,0,1062,[#7](~[A;i])~[i],1,2.9135001,0.059499979
593,315,1,1062,[#7](~[A;i])~[i],0,3.3188834,1.7
594,316,0,1133,[#N]aa[A!i],1,3.5799999,0.12000012
595,316,0,1133,[#N]aa[A!i],0,3.6883333,0.3150003
596,317,0,1021,Br,1,3.5349998,0.0099999905
597,317,0,1021,Br,0,3.5450001,0.069999933
598,318,0,1020,Aaa[A;i],1,3.375,0.23000002
599,318,0,1020,Aaa[A;i],0,3.385,0.2249999
600,319,0,1251,[r][CH3],1,3.707,0.34000015
601,319,1,1251,[r][CH3],0,3.4272223,0.98000002
602,325,0,1163,[CH2][CH2][CH3],1,3.3066666,1.47
603,325,0,1163,[CH2][CH2][CH3],0,3.3,1.3300002
604,326,0,1028,F,1,2.7680001,0.36400008
605,326,0,1028,F,0,2.9714999,0.29250026
606,327,0,1241,[i][!i][i]~[i],1,3.0450001,2.5500002
607,327,0,1241,[i][!i][i]~[i],0,3.4133334,1.6300001
608,328,0,1033,O=C[Ov2],1,4.1300001,0.34000015
609,328,1,1033,O=C[Ov2],0,4.5088573,0.57999992
610,329,0,1129,[#G7;H0],1,4.322,0.17599964
611,329,0,1129,[#G7;H0],0,4.3249998,0.3499999
612,330,1,1025,C=C,1,3.9400001,0.6099999
613,330,0,1025,C=C,0,3.9521668,1.0065002
614,331,1,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,1,4.329,0.63999987
615,331,0,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,0,4.3930001,0.57999945
616,332,0,1024,C([CH3])[CH3],1,3.4100001,0.019999981
617,332,0,1024,C([CH3])[CH3],0,3.4100001,0.059999943
618,333,0,1252,a-a,1,3.22,0.089999914
619,333,0,1252,a-a,0,3.3699999,0.060000181
620,334,1,1025,C=C,1,4.3113999,0.16300011
621,334,0,1025,C=C,0,4.158,0.53400016
622,335,0,1151,[*;i][C;!i],1,4.5216665,0.12300014
623,335,0,1151,[*;i][C;!i],0,3.6346667,2.1803331
624,337,0,1027,Cl,1,3.9299998,0.18000007
625,337,0,1027,Cl,0,4.145,1.9499998
626,338,1,1230,[i]*C,1,4.6884999,0.09499979
627,338,1,1230,[i]*C,0,4.5209999,0.57000017
628,339,1,1013,A([#G7])([#G7])[#G7],1,3.2341666,0.1766665
629,339,0,1013,A([#G7])([#G7])[#G7],0,3.9324999,0.86999989
630,340,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,1.8233333,0.24000001
631,340,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,2.2149999,2.04
632,341,1,1164,[CH3],1,2.4638095,0.73000002
633,341,0,1164,[CH3],0,1.9096251,0.12800002
634,343,0,1008,*~*~*~*~*~*~*~*,1,5.27,0
635,343,0,1008,*~*~*~*~*~*~*~*,0,5.4233332,0.43000031
636,349,0,1246,[i][CH3],1,4.3599997,0.009999752
637,349,0,1246,[i][CH3],0,4.3936667,0.043999672
638,351,0,1013,A([#G7])([#G7])[#G7],1,5.4000001,0.079999924
639,351,0,1013,A([#G7])([#G7])[#G7],0,3.895,0.90999985
640,354,0,1243,[i][#G6v2],1,4.7212224,0.1500001
641,354,0,1243,[i][#G6v2],0,4.6830001,0.052000046
642,355,1,1254,a[!#N],1,4.2627501,1.4170001
643,355,0,1254,a[!#N],0,4.7383332,0.55999994
644,357,0,1009,*~*~*~*~*~*~*~*~*,1,4.6233335,1.0700002
645,357,0,1009,*~*~*~*~*~*~*~*~*,0,4.6900001,0.65999985
646,359,0,1077,[#7r5],1,4.125,1.3599999
647,359,1,1077,[#7r5],0,4.4400001,1.8299999
648,365,0,1163,[CH2][CH2][CH3],1,4.8537502,0.021500111
649,365,0,1163,[CH2][CH2][CH3],0,4.7709999,0.21799994
650,368,1,1241,[i][!i][i]~[i],1,4.5900002,0.19999981
651,368,0,1241,[i][!i][i]~[i],0,4.7649999,0.070000648
652,369,0,1026,CC(C)C,1,4.8388,0.24400043
653,369,1,1026,CC(C)C,0,4.1774244,1.3933332
654,370,0,1019,A[#G7],1,3.766,1.0799999
655,370,0,1019,A[#G7],0,4.0999999,0.25999999
656,371,0,1025,C=C,1,4.180861,1.2692497
657,371,1,1025,C=C,0,3.8443749,0.88999987
658,374,0,1050,[#7!H0][i]~[i]~[i]-*,1,4.2649999,0.050000191
659,374,0,1050,[#7!H0][i]~[i]~[i]-*,0,4.6199999,0.039999962
660,375,1,1175,[N+]aaaa[#X],1,4.8474998,0.68000031
661,375,1,1175,[N+]aaaa[#X],0,3.865,0.38000011
662,378,0,1023,C(F)(F)C(F)F,1,0.92333335,0.72999996
663,378,0,1023,C(F)(F)C(F)F,0,3.3900001,1.5599999
664,379,0,1151,[*;i][C;!i],1,8.1999998,0
665,379,0,1151,[*;i][C;!i],0,8.1949997,0.21000004
666,380,0,1009,*~*~*~*~*~*~*~*~*,1,6.0366669,2.9333329
667,380,0,1009,*~*~*~*~*~*~*~*~*,0,5.625,1.2849998
668,381,0,1024,C([CH3])[CH3],1,7.6950002,0.65000057
669,381,0,1024,C([CH3])[CH3],0,6.6988888,1.0299997
670,383,0,1162,[CH2][CH2][CH2][CH2][CH3],1,5.1550002,0.125
671,383,0,1162,[CH2][CH2][CH2][CH2][CH3],0,5.1158333,0.058333397
672,384,0,1026,CC(C)C,1,6.7255559,0.73666668
673,384,0,1026,CC(C)C,0,5.5666666,0.15333366
674,385,1,1009,*~*~*~*~*~*~*~*~*,1,2.6508334,4.9300003
675,385,0,1009,*~*~*~*~*~*~*~*~*,0,4.561667,1.04
676,387,0,1227,[i;!r][r],1,6.0083332,2.8349996
677,387,1,1227,[i;!r][r],0,3.1424999,6.9900002
678,388,0,1077,[#7r5],1,11.873333,0.099999428
679,388,1,1077,[#7r5],0,10.32,2.7699995
680,389,0,1018,A=O,1,0.80500001,2.3499999
681,389,0,1018,A=O,0,7.8899999,0.039999962
682,391,0,1069,[#7][CH3],1,6.9511113,1.5366664
683,391,0,1069,[#7][CH3],0,7.3566666,0.69000006
684,392,0,1049,[#7!H0][i]~[i]-*,1,5.355,1.5299997
685,392,0,1049,[#7!H0][i]~[i]-*,0,4.52,1.6400001
686,393,0,1063,[#7](~[v4])~[v4],1,5.5149999,1.9499998
687,393,1,1063,[#7](~[v4])~[v4],0,5.1575003,0.42000008
688,394,0,1060,[#7](*[i])*[i],1,7.0999999,1.75
689,394,0,1060,[#7](*[i])*[i],0,9.3000002,0.60000038
690,396,0,1056,[#7;!H0;v3],1,11.3,0
691,396,0,1056,[#7;!H0;v3],0,10.450001,0.69999981
692,397,0,1009,*~*~*~*~*~*~*~*~*,1,9.5300007,1.6199999
693,397,0,1009,*~*~*~*~*~*~*~*~*,0,5.1550002,0.25
694,399,0,1008,*~*~*~*~*~*~*~*,1,6.6366668,0.6500001
695,399,0,1008,*~*~*~*~*~*~*~*,0,7.7066665,0.010000229
696,400,0,1056,[#7;!H0;v3],1,10.773334,2.6799994
697,400,0,1056,[#7;!H0;v3],0,11.1215,0.93550014
698,401,0,1001,*#*,1,4.9450002,0.78999996
699,401,0,1001,*#*,0,9.6049995,1.8900003
700,402,0,1072,[#7]~*~[v4],1,7.4466667,0.76000023
701,402,0,1072,[#7]~*~[v4],0,7.5066667,1.27
702,403,1,1239,[i]C=C,1,8.4011116,0.87000036
703,403,1,1239,[i]C=C,0,7.4250002,1.5799999
704,404,1,1022,C(=O)O,1,8.3000002,0.090000153
705,404,0,1022,C(=O)O,0,8.8299999,0.95999908
706,405,1,1026,CC(C)C,1,9.1199999,1.7799997
707,405,1,1026,CC(C)C,0,8.0233335,2.98
708,406,1,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,8.4458332,1.75
709,406,1,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,8.7860003,2.1500006
710,407,1,1009,*~*~*~*~*~*~*~*~*,1,7.6821427,1.75
711,407,0,1009,*~*~*~*~*~*~*~*~*,0,7.9349999,0.83500004
712,408,1,1035,[!#G4!H0]~*~*[!#G4],1,6.7649999,1.5300002
713,408,1,1035,[!#G4!H0]~*~*[!#G4],0,9.3199997,2.54
714,409,1,1055,[#7;!H0;v1],1,9.1779289,2.7449999
715,409,1,1055,[#7;!H0;v1],0,8.6800003,1.0700002
716,410,0,1026,CC(C)C,1,8.1433334,0.32999992
717,410,1,1026,CC(C)C,0,7.8499999,1
718,411,1,1239,[i]C=C,1,8.8225002,0.60000038
719,411,1,1239,[i]C=C,0,9.1087494,2.8499994
720,412,1,1164,[CH3],1,7.6399999,2.9900002
721,412,1,1164,[CH3],0,7.3720832,3.9700003
722,413,1,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,8.4633331,2.8799996
723,413,1,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,7.9000001,5.8100004
724,414,1,1035,[!#G4!H0]~*~*[!#G4],1,8.5,0.22000027
725,414,1,1035,[!#G4!H0]~*~*[!#G4],0,9.3324995,2.5
726,415,1,1233,[i]A[#X],1,8.9925003,1.0299997
727,415,1,1233,[i]A[#X],0,9.6814289,0.36999989
728,416,1,1231,[i]*[+],1,9.3409996,0.67000008
729,416,1,1231,[i]*[+],0,9.9507141,1.3400002
730,417,1,1072,[#7]~*~[v4],1,8.8488884,2.3899999
731,417,1,1072,[#7]~*~[v4],0,9.1592598,3.46
732,418,1,1065,[#7]**[#N],1,8.1707144,0.38500023
733,418,1,1065,[#7]**[#N],0,8.4610004,1.6999998
734,419,1,1230,[i]*C,1,7.0962501,1.6600003
735,419,1,1230,[i]*C,0,9.5924997,0.56000042
736,420,1,1161,[CH2][CH2][CH2],1,6.5749998,0.17000008
737,420,1,1161,[CH2][CH2][CH2],0,5.67875,2.4400001
738,421,1,1056,[#7;!H0;v3],1,8.1114283,2.6900001
739,421,1,1056,[#7;!H0;v3],0,8.6599998,5.1899996
740,422,1,1164,[CH3],1,7.3514285,3.1099997
741,422,1,1164,[CH3],0,8.373333,4.4499998
742,423,1,1027,Cl,1,4.8804169,8.75
743,423,1,1027,Cl,0,6.3200002,5.5799999
744,424,1,1055,[#7;!H0;v1],1,10.77,0.53999996
745,424,1,1055,[#7;!H0;v1],0,10.927143,1
746,425,0,1177,[O!H0],1,9.5165005,1.1530008
747,425,0,1177,[O!H0],0,9.3074999,2.645
748,426,0,1009,*~*~*~*~*~*~*~*~*,1,11.106667,0.63000011
749,426,0,1009,*~*~*~*~*~*~*~*~*,0,10.8175,0.39500046
750,428,0,1077,[#7r5],1,10.376667,0.22000027
751,428,1,1077,[#7r5],0,9.724762,2.8200002
752,429,0,1249,[r6],1,11.052222,0.17333317
753,429,1,1249,[r6],0,10.137778,3.3100004
754,430,0,1008,*~*~*~*~*~*~*~*,1,10.331667,0.58333302
755,430,1,1008,*~*~*~*~*~*~*~*,0,10.652667,0.078333855
756,431,1,1009,*~*~*~*~*~*~*~*~*,1,11.072143,0.375
757,431,1,1009,*~*~*~*~*~*~*~*~*,0,10.4825,0.77999973
758,432,0,1071,[#7]~*~[v3],1,10.650001,0.52000046
759,432,1,1071,[#7]~*~[v3],0,10.428,1.2799997
760,433,1,1069,[#7][CH3],1,10.1675,1.5275002
761,433,1,1069,[#7][CH3],0,10.563,1.8866663
762,434,1,1230,[i]*C,1,3.5999999,1.9199998
763,434,1,1230,[i]*C,0,2.6322501,3.681
764,435,1,1024,C([CH3])[CH3],1,3.9000001,1
765,435,1,1024,C([CH3])[CH3],0,3.6033332,1.5333333
766,436,1,1224,[O][i]~[i]~[i]~[i]~[i]~[A],1,5.9476924,4.5300002
767,436,1,1224,[O][i]~[i]~[i]~[i]~[i]~[A],0,6.9694285,1.6299996
768,437,1,1236,[i]C(=O)C,1,4.9099998,7.9350004
769,437,1,1236,[i]C(=O)C,0,7.6360002,5.1599994
770,438,0,1024,C([CH3])[CH3],1,6.5500002,0.23999977
771,438,1,1024,C([CH3])[CH3],0,5.0785713,2.7099998
772,439,1,1151,[*;i][C;!i],1,6.3175001,0.12999964
773,439,1,1151,[*;i][C;!i],0,5.8825002,1.1400003
774,440,1,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,7.8940001,0.82999945
775,440,1,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,8.4680004,6.4899998
776,441,1,1158,[A;!r]=O,1,6.1240001,3.6399999
777,441,1,1158,[A;!r]=O,0,7.495625,1.4499998
778,442,0,1092,[#G6;H][*;i][*;i][*;i]~O,1,3.9400001,0.23000002
779,442,1,1092,[#G6;H][*;i][*;i][*;i]~O,0,1.2920001,1.58
780,443,1,1164,[CH3],1,3.5899999,0.12000012
781,443,1,1164,[CH3],0,2.895,1.5999999
782,444,1,1129,[#G7;H0],1,6.0419998,8.1199999
783,444,1,1129,[#G7;H0],0,7.8425002,4.27
784,445,1,1243,[i][#G6v2],1,7.7184372,2.0594997
785,445,1,1243,[i][#G6v2],0,7.8314285,5.5999994
786,446,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,8.8095837,6.6500001
787,446,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,10.296667,2.1999998
788,447,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,1,5.2111111,0.62333345
789,447,1,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,0,6.3257141,1.8533335
790,448,1,1157,[A;!i][i]~[i]~[i][A;!i],1,7.8492856,2.3700004
791,448,1,1157,[A;!i][i]~[i]~[i][A;!i],0,8.7582502,1.1339998
792,449,1,1157,[A;!i][i]~[i]~[i][A;!i],1,10.451111,0.34000015
793,449,1,1157,[A;!i][i]~[i]~[i][A;!i],0,10.201185,1.124999
794,450,0,1022,C(=O)O,1,8.6633339,1.3400002
795,450,0,1022,C(=O)O,0,8.1887493,0.11749935
796,451,0,1017,A=A,1,8.3500004,0.029999733
797,451,0,1017,A=A,0,8.1300001,0.44999981
798,452,1,1247,[i][Ov2],1,10.136667,0.63000011
799,452,1,1247,[i][Ov2],0,8.5511112,3.1700001
800,453,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,9.7959166,0.78749943
801,453,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,9.7312508,1.875
802,454,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,8.503334,0.67000008
803,454,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,7.7533336,0.13000011
804,455,1,1101,[#G6;H][i]~[i]~[i]-*,1,7.0512857,3.5179996
805,455,1,1101,[#G6;H][i]~[i]~[i]-*,0,8.1409521,1.9900002
806,456,1,1017,A=A,1,9.2674999,0.34999943
807,456,1,1017,A=A,0,9.8669996,1.8049994
808,457,1,1008,*~*~*~*~*~*~*~*,1,7.2899723,3.9450002
809,457,0,1008,*~*~*~*~*~*~*~*,0,9.4310417,0.68083286
810,458,0,1164,[CH3],1,3.8940599,0.068120003
811,458,0,1164,[CH3],0,4.5894327,1.2811348
812,459,1,1246,[i][CH3],1,8.5257139,1.0199995
813,459,0,1246,[i][CH3],0,7.7342367,5.4700003
814,460,1,1092,[#G6;H][*;i][*;i][*;i]~O,1,9.5050001,0.30999947
815,460,0,1092,[#G6;H][*;i][*;i][*;i]~O,0,9.4944439,0.030000687
816,461,1,1129,[#G7;H0],1,8.6809692,1.2240009
817,461,1,1129,[#G7;H0],0,9.4706497,1.7190008
818,462,0,1092,[#G6;H][*;i][*;i][*;i]~O,1,6.3450003,0.089999676
819,462,0,1092,[#G6;H][*;i][*;i][*;i]~O,0,4.1800003,5.1600003
820,463,1,1018,A=O,1,4.8959999,2.5
821,463,1,1018,A=O,0,3.7344999,1.0700002
822,464,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,6.0324998,1.1199999
823,464,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,4.8216667,5.79
824,465,0,1008,*~*~*~*~*~*~*~*,1,9.6077776,0.72000027
825,465,0,1008,*~*~*~*~*~*~*~*,0,10.2325,0.53499985
826,466,1,1072,[#7]~*~[v4],1,3.1144445,1.5549998
827,466,1,1072,[#7]~*~[v4],0,3.3030303,2.1500001
828,467,1,1052,[#7!H0][i]~[i]~[i]~[i]-*,1,4.178,3.9200001
829,467,1,1052,[#7!H0][i]~[i]~[i]~[i]-*,0,4.1046667,2.0133331
830,468,1,1160,[Av1][i]~[i]~[i]~[i]~[i][Av1],1,4.7115278,0.86999989
831,468,1,1160,[Av1][i]~[i]~[i]~[i]~[i][Av1],0,4.7474999,0.48000002
832,469,1,1009,*~*~*~*~*~*~*~*~*,1,4.243,0.6400001
833,469,1,1009,*~*~*~*~*~*~*~*~*,0,4.5914288,1.145
834,470,1,1235,[i]C(=O)*,1,3.4649999,0.56999993
835,470,1,1235,[i]C(=O)*,0,4.4631252,3.155
836,471,1,1035,[!#G4!H0]~*~*[!#G4],1,3.360909,3.8700001
837,471,1,1035,[!#G4!H0]~*~*[!#G4],0,5.6825294,7.04
838,472,1,1063,[#7](~[v4])~[v4],1,6.6558332,3.4066668
839,472,0,1063,[#7](~[v4])~[v4],0,6.5433331,0.6500001
840,473,1,1246,[i][CH3],1,5.8453846,2
841,473,1,1246,[i][CH3],0,5.8545456,0.57999992
842,474,1,1017,A=A,1,0.68571424,4.3599997
843,474,1,1017,A=A,0,3.7814286,1.5699999
844,475,1,1137,[#X;!#7],1,2.6210001,2.0999999
845,475,1,1137,[#X;!#7],0,3.0079167,3.4224999
846,476,1,1175,[N+]aaaa[#X],1,3.4848611,3.6600001
847,476,1,1175,[N+]aaaa[#X],0,2.095,1.04
848,477,1,1008,*~*~*~*~*~*~*~*,1,2.8157144,0.9849999
849,477,1,1008,*~*~*~*~*~*~*~*,0,3.2420833,2.27
850,478,0,1011,*~*~*~*~[#7]~*~*~*~*~*~*~*~*~*~*~*~*,1,4.0757141,1.5899999
851,478,1,1011,*~*~*~*~[#7]~*~*~*~*~*~*~*~*~*~*~*~*,0,4.3049998,2.77
852,479,1,1059,[#7](**[i])**[i],1,4.8337498,5.4300003
853,479,1,1059,[#7](**[i])**[i],0,5.3283334,2.6000004
854,480,1,1035,[!#G4!H0]~*~*[!#G4],1,2.5019999,2.6500001
855,480,1,1035,[!#G4!H0]~*~*[!#G4],0,2.0728571,4.46
856,481,1,1017,A=A,1,5.260952,5.4833331
857,481,1,1017,A=A,0,3.3566666,9.46
858,483,0,1021,Br,1,11.549999,0.30000019
859,483,0,1021,Br,0,11.433333,0.44000053
860,484,1,1164,[CH3],1,9.5559998,0.25999928
861,484,1,1164,[CH3],0,9.1566668,0.47000027
862,485,0,1071,[#7]~*~[v3],1,10.360001,0.17999935
863,485,0,1071,[#7]~*~[v3],0,10.07,1.46
864,486,1,1028,F,1,9.467,2.0149994
865,486,1,1028,F,0,7.8424997,5.5500002
866,487,1,1071,[#7]~*~[v3],1,3.5675001,9.5500002
867,487,1,1071,[#7]~*~[v3],0,13.415,0.19000053
868,488,0,1159,[A;i][A;H2],1,6.6199999,0.55999994
869,488,1,1159,[A;i][A;H2],0,4.29,6.3400002
870,489,0,1036,[!#G4!H0]~[!#G4],1,5.25,6.5700006
871,489,1,1036,[!#G4!H0]~[!#G4],0,10.080619,2.0900002
872,490,0,1164,[CH3],1,12.21,0.18000031
873,490,0,1164,[CH3],0,11.73,0.46000004
874,491,1,1027,Cl,1,12.105,0.19999981
875,491,1,1027,Cl,0,12.0925,0.34000015
876,492,0,1246,[i][CH3],1,10.613333,1.8299999
877,492,1,1246,[i][CH3],0,11.118,0.23999977
878,493,1,1017,A=A,1,8.165,2.0999994
879,493,1,1017,A=A,0,10.896,5.6999998
880,494,0,1164,[CH3],1,12.346666,1.1399994
881,494,1,1164,[CH3],0,12.299444,5.0033331
882,495,0,1080,[#G6;H0],1,14.3525,0.90000057
883,495,1,1080,[#G6;H0],0,15.076667,2.2200003
884,496,0,1035,[!#G4!H0]~*~*[!#G4],1,7.8400002,0.21999979
885,496,0,1035,[!#G4!H0]~*~*[!#G4],0,8.9700003,1.3799992
886,497,0,1024,C([CH3])[CH3],1,11.275,0.15000057
887,497,1,1024,C([CH3])[CH3],0,9.5609522,3.9200001
888,501,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,1.8099999,0.12
889,501,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,1.965,0.0099999905
890,504,0,1161,[CH2][CH2][CH2],1,4.4849997,0.009999752
891,504,1,1161,[CH2][CH2][CH2],0,4.5409999,0.26000023
892,507,0,1241,[i][!i][i]~[i],1,3.9749999,0.049999952
893,507,0,1241,[i][!i][i]~[i],0,4.1725001,0.32999992
894,514,0,1130,[#G7]aaa[#G7],1,1.8466667,0.20666671
895,514,0,1130,[#G7]aaa[#G7],0,1.9086667,1.0426667
896,516,0,1123,[#G6H][i](=O)[i](~[i]~[i]-*)~[i]~[i]-*,1,0.89599997,0.48800004
897,516,0,1123,[#G6H][i](=O)[i](~[i]~[i]-*)~[i]~[i]-*,0,1.7049999,0.66999996
898,517,0,1226,[av3]a([+])[av3],1,1.5225,0.19500005
899,517,0,1226,[av3]a([+])[av3],0,1.9849999,0.26999986
900,518,0,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,2.8499999,0.24000001
901,518,0,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,1.635,0.45000005
902,519,0,1028,F,1,2.77,1
903,519,0,1028,F,0,2.2944443,1.7266666
904,523,0,1072,[#7]~*~[v4],1,3.2649999,0.8900001
905,523,0,1072,[#7]~*~[v4],0,3.5450001,0.1099999
906,524,0,1027,Cl,1,4.5200005,0.019999981
907,524,0,1027,Cl,0,4.4299998,0.039999962
908,527,0,1021,Br,1,1.5150001,0.88999999
909,527,0,1021,Br,0,3.8422501,0.64450026
910,529,0,1021,Br,1,3.2049999,0.19000006
911,529,0,1021,Br,0,3.115,0.070000172
912,538,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,3.444,0.007999897
913,538,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,3.349,0.14700007
914,539,0,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,3.6767499,0.65666676
915,539,0,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,3.7394998,1.0884998
916,540,0,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,1,1.35,0.019999981
917,540,0,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,0,1.705,0.50999999
918,541,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,4.395,0.029999733
919,541,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,4.2884998,0.037000179
920,543,0,1024,C([CH3])[CH3],1,4.2344999,0.071000099
921,543,0,1024,C([CH3])[CH3],0,3.95,0.36000013
922,544,0,1024,C([CH3])[CH3],1,3.595,0.090000153
923,544,0,1024,C([CH3])[CH3],0,3.8199999,0.059999943
924,545,0,1024,C([CH3])[CH3],1,4.3522501,0.044500351
925,545,1,1024,C([CH3])[CH3],0,3.9958334,0.63666654
926,552,0,1150,[*;i]A(A)A,1,4.1500001,0.67000008
927,552,1,1150,[*;i]A(A)A,0,4.0250001,4.165
928,553,0,1101,[#G6;H][i]~[i]~[i]-*,1,2.3499999,1.79
929,553,0,1101,[#G6;H][i]~[i]~[i]-*,0,2.0900002,0.24000001
930,555,0,1085,[#G6;H]AAA~[#X],1,2.095,0.73000002
931,555,0,1085,[#G6;H]AAA~[#X],0,0.031500004,0.35699999
932,556,0,1002,*([#G7])*([#G7])*[#G7],1,2.6500001,0.10000014
933,556,0,1002,*([#G7])*([#G7])*[#G7],0,1.77,0.57999992
934,557,0,1025,C=C,1,1.47,0.63999999
935,557,1,1025,C=C,0,1.31125,0.14999998
936,559,0,1025,C=C,1,2.99,0.38000011
937,559,0,1025,C=C,0,2.9587498,0.31999993
938,562,0,1026,CC(C)C,1,4.6100001,0.11999989
939,562,1,1026,CC(C)C,0,3.3,2.5900002
940,563,0,1008,*~*~*~*~*~*~*~*,1,2.6033332,0.93000007
941,563,0,1008,*~*~*~*~*~*~*~*,0,2.4550002,0.19499993
942,565,0,1232,[i]A[#G6],1,3.79,0.059999943
943,565,0,1232,[i]A[#G6],0,4.0066667,0.36000013
944,566,0,1009,*~*~*~*~*~*~*~*~*,1,2.075,4.0499997
945,566,1,1009,*~*~*~*~*~*~*~*~*,0,1.27,0.46000004
946,568,0,1163,[CH2][CH2][CH3],1,4.7849998,0.69000006
947,568,0,1163,[CH2][CH2][CH3],0,4.6133332,0.65999985
948,569,0,1008,*~*~*~*~*~*~*~*,1,3.3666666,0.97000003
949,569,1,1008,*~*~*~*~*~*~*~*,0,3.5999999,2.3600001
950,579,0,1254,a[!#N],1,3.8366668,0.55000019
951,579,0,1254,a[!#N],0,3.9899998,0.91999984
952,580,0,1009,*~*~*~*~*~*~*~*~*,1,4.7766666,0.32000017
953,580,0,1009,*~*~*~*~*~*~*~*~*,0,4.9274998,0.075000286
954,581,0,1019,A[#G7],1,3.27,0.039999962
955,581,1,1019,A[#G7],0,4.1128569,1.8499999
956,582,0,1026,CC(C)C,1,4.4949999,0.19000006
957,582,0,1026,CC(C)C,0,4.1400003,0.48000002
958,586,0,1020,Aaa[A;i],1,3.2297502,0.54049993
959,586,0,1020,Aaa[A;i],0,2.8,0.059999943
960,589,0,1029,I,1,3.1533334,0.039999962
961,589,1,1029,I,0,3.089,0.080000162
962,593,0,1157,[A;!i][i]~[i]~[i][A;!i],1,3.3452501,0.40949988
963,593,1,1157,[A;!i][i]~[i]~[i][A;!i],0,3.3122916,1.7
964,601,1,1009,*~*~*~*~*~*~*~*~*,1,3.6216667,0.82999992
965,601,0,1009,*~*~*~*~*~*~*~*~*,0,3.0383334,0.28999996
966,609,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,4.6149998,0.46999979
967,609,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,4.4663997,0.40999985
968,612,0,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,1,4.0999999,0.039999962
969,612,0,1127,[#G6H][i](=O)[i]~[i]~[i]~[i]~[i]-*,0,3.7800002,0.5400002
970,614,0,1133,[#N]aa[A!i],1,4.2799997,0.63999987
971,614,0,1133,[#N]aa[A!i],0,4.3780003,0.0040001869
972,620,0,1027,Cl,1,4.3535004,0.11899996
973,620,0,1027,Cl,0,4.2833333,0.059999943
974,626,0,1163,[CH2][CH2][CH3],1,4.6774998,0.09499979
975,626,0,1163,[CH2][CH2][CH3],0,4.6958332,0.009999752
976,627,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,4.5025001,0.57000017
977,627,0,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,4.5580001,0.23600006
978,628,0,1002,*([#G7])*([#G7])*[#G7],1,3.23,0
979,628,0,1002,*([#G7])*([#G7])*[#G7],0,3.2383332,0.1766665
980,631,0,1247,[i][Ov2],1,2.0699999,2.04
981,631,0,1247,[i][Ov2],0,2.3599999,0.5
982,632,1,1102,[#G6;H][i]~[i]~[i][!i][!i],1,2.5025001,0.45000005
983,632,0,1102,[#G6;H][i]~[i]~[i][!i][!i],0,2.4122221,0.73000002
984,642,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,4.5500002,0.099999905
985,642,1,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,4.1669998,1.4170001
986,647,0,1009,*~*~*~*~*~*~*~*~*,1,4.7849998,0.54999971
987,647,0,1009,*~*~*~*~*~*~*~*~*,0,4.0950003,1.73
988,650,0,1246,[i][CH3],1,4.5599999,0.079999924
989,650,0,1246,[i][CH3],0,4.6199999,0.19999981
990,653,0,1241,[i][!i][i]~[i],1,3.5555556,0.083333254
991,653,1,1241,[i][!i][i]~[i],0,4.410625,1.3099999
992,657,0,1001,*#*,1,3.7549999,0.88999987
993,657,0,1001,*#*,0,3.9337499,0.36749983
994,660,0,1017,A=A,1,4.6900001,0.68000031
995,660,0,1017,A=A,0,5.0050001,0.03000021
996,661,0,1050,[#7!H0][i]~[i]~[i]-*,1,3.6849999,0.029999971
997,661,0,1050,[#7!H0][i]~[i]~[i]-*,0,4.0450001,0.010000229
998,674,0,1024,C([CH3])[CH3],1,4.4175,0.49499989
999,674,1,1024,C([CH3])[CH3],0,1.7675,4.9300003
1000,677,0,1048,[#7!H0][i]~[i](~*)~*,1,4.0550003,6.9900002
1001,677,0,1048,[#7!H0][i]~[i](~*)~*,0,2.23,1.16
1002,679,0,1009,*~*~*~*~*~*~*~*~*,1,10.184999,2.7699995
1003,679,0,1009,*~*~*~*~*~*~*~*~*,0,10.455,1.8500004
1004,687,0,1161,[CH2][CH2][CH2],1,5.2049999,0.26999998
1005,687,0,1161,[CH2][CH2][CH2],0,5.1100001,0.38000011
1006,702,0,1069,[#7][CH3],1,8.0675001,0.37999964
1007,702,0,1069,[#7][CH3],0,8.6680002,0.21000004
1008,703,0,1152,[*;q3],1,7.5599999,0.079999924
1009,703,0,1152,[*;q3],0,7.29,1.5799999
1010,704,0,1009,*~*~*~*~*~*~*~*~*,1,8.2900009,0.039999962
1011,704,1,1009,*~*~*~*~*~*~*~*~*,0,8.3050003,0.090000153
1012,706,0,1025,C=C,1,8.8166666,1.75
1013,706,0,1025,C=C,0,9.5750008,0.60999966
1014,707,0,1035,[!#G4!H0]~*~*[!#G4],1,6.9966669,0.53000021
1015,707,0,1035,[!#G4!H0]~*~*[!#G4],0,9.0500002,1.1300001
1016,708,0,1224,[O][i]~[i]~[i]~[i]~[i]~[A],1,8.1533337,1.75
1017,708,0,1224,[O][i]~[i]~[i]~[i]~[i]~[A],0,8.7383337,0.59000015
1018,709,0,1152,[*;q3],1,9.5200005,0.24000072
1019,709,0,1152,[*;q3],0,8.2966661,1.4899998
1020,710,0,1055,[#7;!H0;v1],1,7.1849999,0.25999975
1021,710,1,1055,[#7;!H0;v1],0,8.0550003,1.6300001
1022,712,0,1255,a[#X],1,6.9499998,0.29999971
1023,712,1,1255,a[#X],0,6.6724997,1.5300002
1024,713,0,1022,C(=O)O,1,9.3066664,2.54
1025,713,0,1022,C(=O)O,0,9.3400002,0.22000027
1026,714,1,1008,*~*~*~*~*~*~*~*,1,9.9301243,0.78999996
1027,714,0,1008,*~*~*~*~*~*~*~*,0,8.1750002,1.5050001
1028,715,0,1022,C(=O)O,1,8.79,0.36999989
1029,715,0,1022,C(=O)O,0,8.5150003,1.0700002
1030,717,0,1249,[r6],1,7.96,1
1031,717,0,1249,[r6],0,7.7399998,0.44000006
1032,718,0,1255,a[#X],1,8.8450003,0.14999962
1033,718,0,1255,a[#X],0,8.8000002,0.60000038
1034,719,0,1009,*~*~*~*~*~*~*~*~*,1,8.3575001,2.6149998
1035,719,0,1009,*~*~*~*~*~*~*~*~*,0,9.8599997,0.079999924
1036,720,0,1022,C(=O)O,1,6.2049999,0.050000191
1037,720,1,1022,C(=O)O,0,8.3575001,2.4099998
1038,721,1,1056,[#7;!H0;v3],1,7.8956251,3.9700003
1039,721,0,1056,[#7;!H0;v3],0,6.3249998,0.28999996
1040,722,0,1035,[!#G4!H0]~*~*[!#G4],1,7.7466669,2.1900001
1041,722,0,1035,[!#G4!H0]~*~*[!#G4],0,9.1800003,0.97999954
1042,723,0,1017,A=A,1,5.6199999,2.6399999
1043,723,0,1017,A=A,0,10.18,0.28000069
1044,724,0,1017,A=A,1,8.4449997,0.010000229
1045,724,0,1017,A=A,0,8.5550003,0.21000004
1046,725,1,1167,[N+]***[#X],1,9.0124998,2.5
1047,725,1,1167,[N+]***[#X],0,9.6525002,0.47999954
1048,726,1,1056,[#7;!H0;v3],1,8.8474998,0.30999947
1049,726,1,1056,[#7;!H0;v3],0,9.1374998,0.92000008
1050,727,0,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,9.8000002,0
1051,727,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,9.6339998,0.35999966
1052,728,0,1150,[*;i]A(A)A,1,9.0699997,0.23999977
1053,728,0,1150,[*;i]A(A)A,0,9.5216665,0.26500034
1054,729,0,1161,[CH2][CH2][CH2],1,10.416667,0.20000076
1055,729,1,1161,[CH2][CH2][CH2],0,9.6012497,0.74499989
1056,730,0,1069,[#7][CH3],1,9.1499996,0.96000004
1057,730,1,1069,[#7][CH3],0,8.6079998,2.3899999
1058,731,1,1017,A=A,1,8.8950005,0.97999954
1059,731,1,1017,A=A,0,9.3706665,3.46
1060,732,0,1024,C([CH3])[CH3],1,8.1499996,0.17999935
1061,732,1,1024,C([CH3])[CH3],0,8.1789999,0.38500023
1062,733,1,1069,[#7][CH3],1,7.75,0.10000038
1063,733,1,1069,[#7][CH3],0,8.9349995,1.1000004
1064,734,0,1071,[#7]~*~[v3],1,7.5500002,0.70000029
1065,734,0,1071,[#7]~*~[v3],0,6.6424999,0.80500031
1066,735,0,1026,CC(C)C,1,9.5450001,0.28999996
1067,735,0,1026,CC(C)C,0,9.6399994,0.56000042
1068,736,0,1078,[#7r],1,6.605,0.13000011
1069,736,0,1078,[#7r],0,6.5450001,0.090000153
1070,737,0,1008,*~*~*~*~*~*~*~*,1,5.2200003,2.4400001
1071,737,0,1008,*~*~*~*~*~*~*~*,0,6.1374998,0.32500029
1072,738,1,1065,[#7]**[#N],1,7.8119998,2.6900001
1073,738,0,1065,[#7]**[#N],0,8.8600006,0.019999504
1074,739,1,1035,[!#G4!H0]~*~*[!#G4],1,9.224,0.8166666
1075,739,0,1035,[!#G4!H0]~*~*[!#G4],0,7.7199998,5.1899996
1076,740,1,1071,[#7]~*~[v3],1,7.5774999,1.5099998
1077,740,0,1071,[#7]~*~[v3],0,7.0500002,3.1000004
1078,741,0,1027,Cl,1,9.6133337,1.3499994
1079,741,0,1027,Cl,0,7.1333332,2.9000006
1080,742,0,1008,*~*~*~*~*~*~*~*,1,8.5408335,2.7000003
1081,742,0,1008,*~*~*~*~*~*~*~*,0,1.22,0.78000003
1082,743,1,1014,A([#G7])[#G7],1,5.3600001,3.8800001
1083,743,0,1014,A([#G7])[#G7],0,8.7199993,0.14000034
1084,744,0,1072,[#7]~*~[v4],1,10.716666,0.5199995
1085,744,0,1072,[#7]~*~[v4],0,10.823333,0.26000023
1086,745,0,1069,[#7][CH3],1,10.635,0.010000229
1087,745,1,1069,[#7][CH3],0,11.044,1
1088,751,1,1008,*~*~*~*~*~*~*~*,1,9.9200001,2.3699999
1089,751,0,1008,*~*~*~*~*~*~*~*,0,9.4644442,2.5399995
1090,753,0,1068,[#7][C;r3],1,8.1100006,0.14000034
1091,753,0,1068,[#7][C;r3],0,11.151667,0.40999985
1092,755,0,1070,[#7]~*(~*~*)~*~*,1,10.6475,0.0049991608
1093,755,0,1070,[#7]~*(~*~*)~*~*,0,10.656112,0.078333855
1094,756,0,1162,[CH2][CH2][CH2][CH2][CH3],1,11.056666,0.19000053
1095,756,1,1162,[CH2][CH2][CH2][CH2][CH3],0,11.08375,0.375
1096,757,0,1008,*~*~*~*~*~*~*~*,1,10.555,0.090000153
1097,757,0,1008,*~*~*~*~*~*~*~*,0,10.41,0.77999973
1098,759,0,1055,[#7;!H0;v1],1,10.453334,0.55333328
1099,759,0,1055,[#7;!H0;v1],0,10.389999,1.2799997
1100,760,0,1056,[#7;!H0;v3],1,10.031,1.21
1101,760,0,1056,[#7;!H0;v3],0,10.395,1.0875006
1102,761,0,1170,[N+]C(C)(C),1,10.25,1.8099995
1103,761,1,1170,[N+]C(C)(C),0,10.771667,0.45333385
1104,762,0,1151,[*;i][C;!i],1,4.2849998,0.17000008
1105,762,0,1151,[*;i][C;!i],0,2.915,0.93000007
1106,763,0,1252,a-a,1,3.0050001,1.7900002
1107,763,0,1252,a-a,0,2.2595,3.681
1108,764,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,1,3.5,0
1109,764,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,0,4.3000002,0.4000001
1110,765,0,1095,[#G6;H][i](~[i]-*)~[i]-*,1,3.728889,1.5333333
1111,765,0,1095,[#G6;H][i](~[i]-*)~[i]-*,0,3.415,0.36999989
1112,766,1,1064,[#7]**[!#G4],1,5.5211248,2.8499999
1113,766,1,1064,[#7]**[!#G4],0,6.6301999,4.5300002
1114,767,0,1129,[#G7;H0],1,6.4833336,0.25
1115,767,1,1129,[#G7;H0],0,7.3340001,1.2599998
1116,768,0,1093,[#G6;H][A;r]=[A;r][A]=O,1,2.2033334,0.25999999
1117,768,1,1093,[#G6;H][A;r]=[A;r][A]=O,0,6.9400001,6.6599998
1118,769,1,1164,[CH3],1,7.7179999,5.1599994
1119,769,1,1164,[CH3],0,7.5539999,1.8250003
1120,771,1,1085,[#G6;H]AAA~[#X],1,5.0120001,1.3200002
1121,771,0,1085,[#G6;H]AAA~[#X],0,5.2449999,2.7099998
1122,772,0,1024,C([CH3])[CH3],1,6.2800002,0
1123,772,0,1024,C([CH3])[CH3],0,6.355,0.10999966
1124,773,0,1032,O=A~A~A~A~[#X],1,5.75,1.1400003
1125,773,0,1032,O=A~A~A~A~[#X],0,6.0150003,0.11000013
1126,774,0,1151,[*;i][C;!i],1,7.8333335,0.12999964
1127,774,0,1151,[*;i][C;!i],0,7.9849997,0.82999945
1128,775,0,1025,C=C,1,10.344999,0.68999958
1129,775,0,1025,C=C,0,6.5910001,4.7820005
1130,776,0,1032,O=A~A~A~A~[#X],1,6.1549997,0.1500001
1131,776,0,1032,O=A~A~A~A~[#X],0,6.103333,3.6399999
1132,777,0,1243,[i][#G6v2],1,7.9833331,0.44999981
1133,777,1,1243,[i][#G6v2],0,7.2030001,1.1700001
1134,779,0,1165,[CH3][i]~[i]~[i][CH3],1,0.87,1.4400001
1135,779,0,1165,[CH3][i]~[i]~[i][CH3],0,1.5733334,0.35000002
1136,780,0,1163,[CH2][CH2][CH3],1,3.625,0.050000191
1137,780,0,1163,[CH2][CH2][CH3],0,3.5666666,0.059999943
1138,781,0,1241,[i][!i][i]~[i],1,3.5949998,0.029999971
1139,781,0,1241,[i][!i][i]~[i],0,2.1950002,0.37000012
1140,782,0,1130,[#G7]aaa[#G7],1,4.1666665,1.3999999
1141,782,0,1130,[#G7]aaa[#G7],0,8.8549995,5.9299998
1142,783,0,1025,C=C,1,8.3999996,4.27
1143,783,0,1025,C=C,0,7.2849998,0.80999994
1144,784,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,7.602375,2.0594997
1145,784,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,7.8344998,1.21
1146,785,0,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,6.6500001,1.9500003
1147,785,1,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,8.7174997,5.5999994
1148,786,0,1027,Cl,1,7.2833333,2.2000003
1149,786,0,1027,Cl,0,10.335834,4.9500003
1150,787,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,10.8,0.19999981
1151,787,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,9.7933331,1.8900003
1152,789,0,1021,Br,1,6.3000002,0.5999999
1153,789,1,1021,Br,0,6.336,1.8533335
1154,790,1,1101,[#G6;H][i]~[i]~[i]-*,1,7.4312501,0.36000013
1155,790,0,1101,[#G6;H][i]~[i]~[i]-*,0,8.4066668,1.8300004
1156,791,1,1129,[#G7;H0],1,8.5452003,0.35400009
1157,791,0,1129,[#G7;H0],0,9.1133337,0.90999985
1158,792,1,1165,[CH3][i]~[i]~[i][CH3],1,10.577499,0.040000916
1159,792,1,1165,[CH3][i]~[i]~[i][CH3],0,10.35,0.27999973
1160,793,0,1024,C([CH3])[CH3],1,10.655,0.069999695
1161,793,1,1024,C([CH3])[CH3],0,10.071524,0.93499947
1162,798,0,1163,[CH2][CH2][CH3],1,10.22,0.14000034
1163,798,0,1163,[CH2][CH2][CH3],0,10.053333,0.63000011
1164,799,1,1153,[+1],1,7.7200003,0.68000031
1165,799,1,1153,[+1],0,9.2159996,2.4499998
1166,800,0,1027,Cl,1,9.566,0.051000595
1167,800,0,1027,Cl,0,10.025833,0.78749943
1168,801,0,1246,[i][CH3],1,9.3275003,1.8649998
1169,801,0,1246,[i][CH3],0,10.135,0.27000046
1170,803,0,1064,[#7]**[!#G4],1,7.7433333,0.090000153
1171,803,0,1064,[#7]**[!#G4],0,7.7633333,0.13000011
1172,804,1,1225,[O][i]~[i]~[i]~[i]~[i]~[i]~[i]~[A],1,6.7909999,3.5179996
1173,804,0,1225,[O][i]~[i]~[i]~[i]~[i]~[i]~[i]~[A],0,7.3983331,1.7549996
1174,805,1,1230,[i]*C,1,7.9366665,0.69333315
1175,805,0,1230,[i]*C,0,8.4133339,1.9900002
1176,806,0,1157,[A;!i][i]~[i]~[i][A;!i],1,9.2700005,0.080000877
1177,806,0,1157,[A;!i][i]~[i]~[i][A;!i],0,9.2649994,0.34999943
1178,807,0,1102,[#G6;H][i]~[i]~[i][!i][!i],1,10.34,0.27999973
1179,807,0,1102,[#G6;H][i]~[i]~[i][!i][!i],0,9.5516672,1.7950001
1180,808,1,1002,*([#G7])*([#G7])*[#G7],1,7.0811872,1.4247499
1181,808,1,1002,*([#G7])*([#G7])*[#G7],0,7.4570003,3.9450002
1182,812,0,1026,CC(C)C,1,8.79,0.66999912
1183,812,1,1026,CC(C)C,0,8.3275003,0.31999969
1184,814,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,1,9.3575001,0.024999619
1185,814,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,0,9.6525002,0.0050001144
1186,816,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,1,8.0795555,0.046999931
1187,816,1,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,0,9.0418167,0.33000088
1188,817,1,1151,[*;i][C;!i],1,10.086801,0.074000359
1189,817,1,1151,[*;i][C;!i],0,8.8544998,1.1650009
1190,820,0,1009,*~*~*~*~*~*~*~*~*,1,4.6500001,2.5
1191,820,0,1009,*~*~*~*~*~*~*~*~*,0,5.0599999,0.71999979
1192,821,0,1159,[A;i][A;H2],1,3.6040001,0.23200011
1193,821,0,1159,[A;i][A;H2],0,3.865,1.0700002
1194,822,0,1027,Cl,1,5.5874996,0.21499968
1195,822,0,1027,Cl,0,6.4775,0.24499989
1196,823,0,1151,[*;i][C;!i],1,6.6099997,0.059999943
1197,823,1,1151,[*;i][C;!i],0,3.9275,5.48
1198,826,1,1052,[#7!H0][i]~[i]~[i]~[i]-*,1,3.36625,0.61999989
1199,826,1,1052,[#7!H0][i]~[i]~[i]~[i]-*,0,2.9129999,1.5549998
1200,827,1,1151,[*;i][C;!i],1,3.8099999,2.1500001
1201,827,1,1151,[*;i][C;!i],0,2.6946666,1.1299999
1202,828,0,1150,[*;i]A(A)A,1,2.9200001,2.8800001
1203,828,0,1150,[*;i]A(A)A,0,5.0166669,1
1204,829,1,1243,[i][#G6v2],1,4.1457143,0.83999991
1205,829,0,1243,[i][#G6v2],0,4.0088887,2.0133331
1206,830,1,1008,*~*~*~*~*~*~*~*,1,4.6816669,0.86999989
1207,830,0,1008,*~*~*~*~*~*~*~*,0,4.7712498,0.13249969
1208,831,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,4.6599998,0.34000015
1209,831,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,4.835,0.26999998
1210,832,0,1024,C([CH3])[CH3],1,4.0999999,0.6400001
1211,832,0,1024,C([CH3])[CH3],0,4.3383336,0.13499975
1212,833,0,1157,[A;!i][i]~[i]~[i][A;!i],1,4.395,0.93833351
1213,833,1,1157,[A;!i][i]~[i]~[i][A;!i],0,4.73875,0.71500015
1214,834,0,1049,[#7!H0][i]~[i]-*,1,3.3083334,0.20000005
1215,834,0,1049,[#7!H0][i]~[i]-*,0,3.5825,0.41999984
1216,835,1,1049,[#7!H0][i]~[i]-*,1,4.244,1.3599999
1217,835,0,1049,[#7!H0][i]~[i]-*,0,4.8283334,3.155
1218,836,1,1157,[A;!i][i]~[i]~[i][A;!i],1,3.1259999,2.6600001
1219,836,1,1157,[A;!i][i]~[i]~[i][A;!i],0,3.5566666,3.6500001
1220,837,1,1056,[#7;!H0;v3],1,5.3075457,7.04
1221,837,1,1056,[#7;!H0;v3],0,6.3699999,2.5999999
1222,838,0,1008,*~*~*~*~*~*~*~*,1,6.1966667,3.4066668
1223,838,0,1008,*~*~*~*~*~*~*~*,0,7.1149998,0.73000002
1224,840,1,1059,[#7](**[i])**[i],1,5.3583336,1.4300003
1225,840,1,1059,[#7](**[i])**[i],0,6.262857,0.94000006
1226,841,1,1024,C([CH3])[CH3],1,5.855,0.30000019
1227,841,1,1024,C([CH3])[CH3],0,5.8540001,0.57999992
1228,842,0,1152,[*;q3],1,2.4633334,0.39999986
1229,842,1,1152,[*;q3],0,-0.64749998,2.21
1230,843,0,1013,A([#G7])([#G7])[#G7],1,3.1333332,0.060000181
1231,843,0,1013,A([#G7])([#G7])[#G7],0,4.2674999,1.1399999
1232,844,0,1048,[#7!H0][i]~[i](~*)~*,1,3.4425001,0.075000048
1233,844,0,1048,[#7!H0][i]~[i](~*)~*,0,2.0733333,1.3100001
1234,845,0,1252,a-a,1,4.0250001,0.49000001
1235,845,1,1252,a-a,0,2.4993751,3.2625
1236,846,0,1037,[!#G4]~[#G5],1,2.2649999,2.55
1237,846,0,1037,[!#G4]~[#G5],0,4.0947919,0.84750009
1238,847,0,1017,A=A,1,2.0275002,0.96499991
1239,847,0,1017,A=A,0,2.1624999,0.84500003
1240,848,1,1129,[#G7;H0],1,2.8759999,0.9849999
1241,848,0,1129,[#G7;H0],0,2.665,0.17000008
1242,849,0,1047,[#7!H0][i](~[i]~[i]-*)~[i]~[i]-*,1,2.3633332,0.019999981
1243,849,1,1047,[#7!H0][i](~[i]~[i]-*)~[i]~[i]-*,0,3.7693334,1.0999999
1244,851,1,1137,[#X;!#7],1,3.638,2.5499997
1245,851,1,1137,[#X;!#7],0,4.9720001,1.3099999
1246,852,1,1252,a-a,1,4.5949998,0.75
1247,852,1,1252,a-a,0,5.0725002,5.4300003
1248,853,1,1050,[#7!H0][i]~[i]~[i]-*,1,5.6416664,1.5299997
1249,853,1,1050,[#7!H0][i]~[i]~[i]-*,0,5.0149999,2.6000004
1250,854,0,1027,Cl,1,1.72,2.2399998
1251,854,0,1027,Cl,0,3.0233333,0.4000001
1252,855,0,1034,[!#G4!H0]~*[!#G4],1,0.73750001,2.26
1253,855,0,1034,[!#G4!H0]~*[!#G4],0,3.8533332,0.30999994
1254,856,0,1025,C=C,1,5.1433334,0.75
1255,856,1,1025,C=C,0,5.3491664,5.4833331
1256,857,0,1001,*#*,1,1.0133333,2.1599998
1257,857,0,1001,*#*,0,5.6999998,6.5199995
1258,860,0,1151,[*;i][C;!i],1,9.5799999,0.10999966
1259,860,0,1151,[*;i][C;!i],0,9.5200005,0.25999928
1260,861,0,1157,[A;!i][i]~[i]~[i][A;!i],1,8.9866667,0.10000038
1261,861,0,1157,[A;!i][i]~[i]~[i][A;!i],0,9.3266668,0.18000031
1262,864,0,1050,[#7!H0][i]~[i]~[i]-*,1,9.2474995,2.0149994
1263,864,0,1050,[#7!H0][i]~[i]~[i]-*,0,9.6133337,0.73999977
1264,865,0,1006,*1~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*1,1,9.8099995,2.3200006
1265,865,0,1006,*1~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*1,0,5.875,0.90999985
1266,866,0,1020,Aaa[A;i],1,0.28,0.33000001
1267,866,0,1020,Aaa[A;i],0,6.855,5.6900005
1268,867,0,1164,[CH3],1,13.485001,0.070000648
1269,867,0,1164,[CH3],0,13.344999,0.029999733
1270,869,0,1021,Br,1,4.1549997,1.0499997
1271,869,1,1021,Br,0,4.3575001,6.3400002
1272,871,1,1009,*~*~*~*~*~*~*~*~*,1,10.04,1.0100002
1273,871,0,1009,*~*~*~*~*~*~*~*~*,0,10.134778,2.0900002
1274,874,0,1164,[CH3],1,12.155,0.069999695
1275,874,0,1164,[CH3],0,12.055,0.13000011
1276,875,0,1080,[#G6;H0],1,12.215,0.050000191
1277,875,0,1080,[#G6;H0],0,11.969999,0.14000034
1278,877,0,1164,[CH3],1,11.174999,0.10999966
1279,877,0,1164,[CH3],0,11.08,0.19000053
1280,878,0,1009,*~*~*~*~*~*~*~*~*,1,7.7649999,0.92999935
1281,878,0,1009,*~*~*~*~*~*~*~*~*,0,8.5649996,1.6699996
1282,879,0,1021,Br,1,12.535,1.0900002
1283,879,0,1021,Br,0,9.8033333,5.2200003
1284,881,0,1027,Cl,1,13.306666,1.8600006
1285,881,0,1027,Cl,0,11.292222,3.1333332
1286,883,1,1164,[CH3],1,15.495,0.17000008
1287,883,0,1164,[CH3],0,14.24,1.7600002
1288,887,1,1164,[CH3],1,9.5666666,2.5366669
1289,887,0,1164,[CH3],0,9.5533333,3.9200001
1290,891,0,1024,C([CH3])[CH3],1,4.5249996,0.089999676
1291,891,0,1024,C([CH3])[CH3],0,4.5516667,0.26000023
1292,925,0,1009,*~*~*~*~*~*~*~*~*,1,3.96,0.43999982
1293,925,0,1009,*~*~*~*~*~*~*~*~*,0,4.0316668,0.63666654
1294,927,0,1013,A([#G7])([#G7])[#G7],1,5.5,0.039999962
1295,927,1,1013,A([#G7])([#G7])[#G7],0,3.2874999,2.8499999
1296,935,0,1021,Br,1,1.3150001,0.14999998
1297,935,0,1021,Br,0,1.3075,0.015000105
1298,939,0,1085,[#G6;H]AAA~[#X],1,2.1949999,0.57000005
1299,939,0,1085,[#G6;H]AAA~[#X],0,4.4049997,0.19000006
1300,945,0,1008,*~*~*~*~*~*~*~*,1,1.485,0.029999971
1301,945,0,1008,*~*~*~*~*~*~*~*,0,1.0550001,0.030000091
1302,949,0,1025,C=C,1,4.73,0.14000034
1303,949,0,1025,C=C,0,2.47,0.059999943
1304,955,1,1152,[*;q3],1,3.8239999,1.3800001
1305,955,0,1152,[*;q3],0,4.835,0.19000006
1306,961,0,1027,Cl,1,3.0766666,0.059999943
1307,961,0,1027,Cl,0,3.1075001,0.045000076
1308,963,0,1133,[#N]aa[A!i],1,3.5401666,0.61966658
1309,963,1,1133,[#N]aa[A!i],0,3.2363334,1.7
1310,964,0,1164,[CH3],1,3.7225001,0.45000005
1311,964,0,1164,[CH3],0,3.4200001,0.65999985
1312,982,0,1150,[*;i]A(A)A,1,2.4349999,0.45000005
1313,982,0,1150,[*;i]A(A)A,0,2.5699999,0.059999943
1314,985,1,1161,[CH2][CH2][CH2],1,4.2754998,0.96199989
1315,985,0,1161,[CH2][CH2][CH2],0,3.9499998,1.22
1316,991,1,1246,[i][CH3],1,4.1662502,1.1550002
1317,991,1,1246,[i][CH3],0,4.6550002,0.85999966
1318,999,0,1014,A([#G7])[#G7],1,0.51499999,0.52999997
1319,999,0,1014,A([#G7])[#G7],0,3.0200002,4.3200002
1320,1011,0,1008,*~*~*~*~*~*~*~*,1,8.2749996,0.029999733
1321,1011,0,1008,*~*~*~*~*~*~*~*,0,8.335,0.030000687
1322,1021,0,1035,[!#G4!H0]~*~*[!#G4],1,8.7600002,0.079999924
1323,1021,0,1035,[!#G4!H0]~*~*[!#G4],0,7.3500004,0.36000013
1324,1023,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,7,1
1325,1023,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,6.3449998,0.75
1326,1026,0,1159,[A;i][A;H2],1,10.26025,0.21950054
1327,1026,0,1159,[A;i][A;H2],0,9.6000004,0.039999962
1328,1037,0,1056,[#7;!H0;v3],1,8.9850006,0.36999989
1329,1037,0,1056,[#7;!H0;v3],0,7.73,1.9399996
1330,1038,0,1077,[#7r5],1,9.3150005,0.39000034
1331,1038,0,1077,[#7r5],0,6.4762497,1.8724999
1332,1046,0,1080,[#G6;H0],1,9.8050003,0.78999996
1333,1046,0,1080,[#G6;H0],0,8.2199993,1.04
1334,1047,0,1042,[#7!H0;+1],1,9.6300001,0.47999954
1335,1047,0,1042,[#7!H0;+1],0,9.6749992,0.21000004
1336,1048,0,1069,[#7][CH3],1,8.7950001,0.30999947
1337,1048,0,1069,[#7][CH3],0,8.8999996,0
1338,1049,0,1009,*~*~*~*~*~*~*~*~*,1,8.8199997,0.14000034
1339,1049,0,1009,*~*~*~*~*~*~*~*~*,0,9.4549999,0.43000031
1340,1051,0,1129,[#G7;H0],1,9.6549997,0.010000229
1341,1051,0,1129,[#G7;H0],0,9.6199999,0.35999966
1342,1055,0,1164,[CH3],1,9.4799995,0.59999943
1343,1055,0,1164,[CH3],0,9.7224998,0.40499973
1344,1057,0,1164,[CH3],1,9.6499996,0.36000061
1345,1057,0,1164,[CH3],0,7.9133334,1.0800004
1346,1058,0,1060,[#7](*[i])*[i],1,8.8000002,0.97999954
1347,1058,0,1060,[#7](*[i])*[i],0,8.9899998,0.53999996
1348,1059,0,1056,[#7;!H0;v3],1,8.5044441,2.0999994
1349,1059,0,1056,[#7;!H0;v3],0,10.67,0.18000031
1350,1061,0,1069,[#7][CH3],1,8.0916662,0.12500095
1351,1061,0,1069,[#7][CH3],0,8.3099995,0.17999935
1352,1062,0,1015,A([#N])([#N])[#N],1,7.7150002,0.03000021
1353,1062,0,1015,A([#N])([#N])[#N],0,7.7849998,0.03000021
1354,1063,0,1035,[!#G4!H0]~*~*[!#G4],1,8.5366669,0.71000099
1355,1063,0,1035,[!#G4!H0]~*~*[!#G4],0,9.333333,0.14999962
1356,1072,0,1009,*~*~*~*~*~*~*~*~*,1,7.4849997,2.4299998
1357,1072,0,1009,*~*~*~*~*~*~*~*~*,0,8.0299997,1.5299997
1358,1074,0,1065,[#7]**[#N],1,9.2955551,0.8166666
1359,1074,0,1065,[#7]**[#N],0,9.1166668,0.12666702
1360,1076,0,1021,Br,1,8.1049995,0.0099992752
1361,1076,0,1021,Br,0,7.0500002,0.9000001
1362,1082,0,1055,[#7;!H0;v1],1,6.395,1.3900003
1363,1082,0,1055,[#7;!H0;v1],0,4.6700001,2.8400002
1364,1087,0,1170,[N+]C(C)(C),1,11.15,0.15999985
1365,1087,0,1170,[N+]C(C)(C),0,10.973333,1
1366,1088,0,1251,[r][CH3],1,10.46,0.44000053
1367,1088,0,1251,[r][CH3],0,9.3800001,2.1399994
1368,1095,0,1070,[#7]~*(~*~*)~*~*,1,11.09,0.31999969
1369,1095,0,1070,[#7]~*(~*~*)~*~*,0,11.0775,0.375
1370,1103,0,1141,[#X;!H0;v2],1,10.983334,0.0066671371
1371,1103,1,1141,[#X;!H0;v2],0,10.665833,0.21666718
1372,1112,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,1,5.2697501,0.3499999
1373,1112,1,1105,[#G6;H][i]~[i]~[i]~[i]~[i]-*,0,5.7725,2.8499999
1374,1113,0,1129,[#G7;H0],1,4.79,2.6199999
1375,1113,0,1129,[#G7;H0],0,7.8570004,0.36000013
1376,1115,0,1151,[*;i][C;!i],1,7.6949997,0.58999968
1377,1115,0,1151,[*;i][C;!i],0,6.973,0.48600006
1378,1117,0,1025,C=C,1,7.2049999,0.069999695
1379,1117,0,1025,C=C,0,6.6750002,6.6599998
1380,1118,0,1025,C=C,1,6.2366667,3.23
1381,1118,0,1025,C=C,0,9.9399996,0.5
1382,1119,0,1104,[#G6;H][i]~[i]~[i]~[i]-*,1,7.0816665,0.96499968
1383,1119,0,1104,[#G6;H][i]~[i]~[i]~[i]-*,0,8.2625008,0.0050001144
1384,1120,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,1,5.3800001,0.42000008
1385,1120,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,0,4.7666664,1.0799999
1386,1133,0,1246,[i][CH3],1,7.3299999,1.1700001
1387,1133,0,1246,[i][CH3],0,7.0124998,0.39499998
1388,1144,0,1232,[i]A[#G6],1,6.855,0.050000191
1389,1144,0,1232,[i]A[#G6],0,8.3497496,1.0794997
1390,1145,0,1164,[CH3],1,7.7740002,0.77199984
1391,1145,0,1164,[CH3],0,7.895,1.21
1392,1147,0,1232,[i]A[#G6],1,7.5999999,5.5999994
1393,1147,0,1232,[i]A[#G6],0,9.835,0.88999939
1394,1153,0,1096,[#G6;H][i](~[i]-*)~[i]~[i]-*,1,5.6833334,0.87333345
1395,1153,0,1096,[#G6;H][i](~[i]-*)~[i]~[i]-*,0,6.771111,0.67999983
1396,1154,0,1096,[#G6;H][i](~[i]-*)~[i]~[i]-*,1,7.2799997,0.099999905
1397,1154,0,1096,[#G6;H][i](~[i]-*)~[i]~[i]-*,0,7.5825,0.015000343
1398,1156,0,1027,Cl,1,8.5599995,0.1600008
1399,1156,0,1027,Cl,0,8.5353336,0.35400009
1400,1158,0,1096,[#G6;H][i](~[i]-*)~[i]~[i]-*,1,10.58,0.040000916
1401,1158,0,1096,[#G6;H][i](~[i]-*)~[i]~[i]-*,0,10.575,0.030000687
1402,1159,0,1009,*~*~*~*~*~*~*~*~*,1,10.27,0.019999504
1403,1159,0,1009,*~*~*~*~*~*~*~*~*,0,10.403334,0.22000027
1404,1161,0,1151,[*;i][C;!i],1,10.326667,0.30000019
1405,1161,1,1151,[*;i][C;!i],0,9.880167,0.54399967
1406,1164,0,1101,[#G6;H][i]~[i]~[i]-*,1,7.8050003,0.41000032
1407,1164,0,1101,[#G6;H][i]~[i]~[i]-*,0,7.6350002,0.61000013
1408,1165,0,1243,[i][#G6v2],1,9.1949997,0.63000011
1409,1165,0,1243,[i][#G6v2],0,9.2299995,2.4499998
1410,1172,0,1020,Aaa[A;i],1,5.7460003,0.64800024
1411,1172,0,1020,Aaa[A;i],0,7.8359995,2.2079997
1412,1174,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,1,8,0.63999987
1413,1174,0,1010,*~*~*~*~*~*~*~*~*~*~*~*~*~*~*,0,7.873333,0.49333334
1414,1180,0,1027,Cl,1,7.6873751,0.094749928
1415,1180,0,1027,Cl,0,6.4749999,0.32999992
1416,1181,0,1080,[#G6;H0],1,6.3933334,2.48
1417,1181,0,1080,[#G6;H0],0,9.0524998,0.84500027
1418,1183,0,1159,[A;i][A;H2],1,8.46,0.059999466
1419,1183,0,1159,[A;i][A;H2],0,8.1949997,0.050000191
1420,1187,0,1028,F,1,9.1149998,0.33000088
1421,1187,0,1028,F,0,8.9930277,0.026416779
1422,1188,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,1,10.1,0
1423,1188,0,1097,[#G6;H][i](~[i]~[i]-*)~[i]~[i]-*,0,10.078,0.074000359
1424,1189,0,1153,[+1],1,8.7049999,0.090000153
1425,1189,0,1153,[+1],0,8.9541664,1.1650009
1426,1197,0,1101,[#G6;H][i]~[i]~[i]-*,1,4.2650003,3.0300002
1427,1197,0,1101,[#G6;H][i]~[i]~[i]-*,0,3.5899999,5.48
1428,1198,0,1021,Br,1,3.5599999,0.039999962
1429,1198,0,1021,Br,0,3.1725001,0.42499995
1430,1199,0,1009,*~*~*~*~*~*~*~*~*,1,2.3025,0.014999866
1431,1199,0,1009,*~*~*~*~*~*~*~*~*,0,3.3199999,1.3599999
1432,1200,0,1236,[i]C(=O)C,1,2.9400001,1.3399999
1433,1200,1,1236,[i]C(=O)C,0,4.2449999,0.36999989
1434,1201,0,1163,[CH2][CH2][CH3],1,2.48,0.019999981
1435,1201,0,1163,[CH2][CH2][CH3],0,2.8377779,1.1299999
1436,1204,0,1035,[!#G4!H0]~*~*[!#G4],1,4.2433333,0.83999991
1437,1204,1,1035,[!#G4!H0]~*~*[!#G4],0,4.0725002,0.35000014
1438,1206,0,1046,[#7!H0][i](~[i]-*)~[i]~[i]-*,1,4.4250002,0.25
1439,1206,0,1046,[#7!H0][i](~[i]-*)~[i]~[i]-*,0,4.9383335,0.46333361
1440,1213,0,1246,[i][CH3],1,4.7550001,0.64999962
1441,1213,0,1246,[i][CH3],0,4.7224998,0.71500015
1442,1216,0,1020,Aaa[A;i],1,4.1700001,0.5599997
1443,1216,0,1020,Aaa[A;i],0,4.2933331,1.3599999
1444,1218,0,1065,[#7]**[#N],1,3.3033333,0.57999992
1445,1218,0,1065,[#7]**[#N],0,2.8600001,2.6600001
1446,1219,0,1076,[#7]~[v4](~[v4])[v4],1,4.4400001,0.61999989
1447,1219,1,1076,[#7]~[v4](~[v4])[v4],0,3.115,3.6500001
1448,1220,1,1073,[#7]~[i][!i],1,3.744,3.0600002
1449,1220,1,1073,[#7]~[i][!i],0,6.6104999,6.6570005
1450,1221,0,1008,*~*~*~*~*~*~*~*,1,5.1900001,1.2799997
1451,1221,1,1008,*~*~*~*~*~*~*~*,0,6.96,0.44000006
1452,1224,1,1073,[#7]~[i][!i],1,5.5875001,1.1100001
1453,1224,0,1073,[#7]~[i][!i],0,4.8999996,0.55999994
1454,1225,0,1008,*~*~*~*~*~*~*~*,1,6.5666666,0.10999966
1455,1225,1,1008,*~*~*~*~*~*~*~*,0,6.0349998,0.73000002
1456,1226,0,1072,[#7]~*~[v4],1,5.7666669,0.10000038
1457,1226,0,1072,[#7]~*~[v4],0,5.9433331,0.19000006
1458,1227,0,1053,[#7!H0][i]~[i]~[i]~[i]~[i]-*,1,6.0249996,0.11000013
1459,1227,0,1053,[#7!H0][i]~[i]~[i]~[i]~[i]-*,0,5.7399998,0.51999998
1460,1229,0,1053,[#7!H0][i]~[i]~[i]~[i]~[i]-*,1,-0.63499999,2.21
1461,1229,0,1053,[#7!H0][i]~[i]~[i]~[i]~[i]-*,0,-0.65999997,0.74000001
1462,1235,0,1055,[#7;!H0;v1],1,4.0150003,0.19000006
1463,1235,0,1055,[#7;!H0;v1],0,0.98374999,0.27249998
1464,1240,0,1028,F,1,3.3474998,0.29499984
1465,1240,0,1028,F,0,2.5616667,0.12500024
1466,1243,0,1132,[#N][i][i][i][#N],1,3.5466666,0.059999943
1467,1243,0,1132,[#N][i][i][i][#N],0,4.1033335,1.0333333
1468,1244,0,1021,Br,1,3.3833334,1.22
1469,1244,0,1021,Br,0,4.02,2.4399998
1470,1245,0,1228,[i;q3]~[i]~[i;q3],1,4.8666668,1.2999997
1471,1245,0,1228,[i;q3]~[i]~[i;q3],0,5.1300001,0.65999985
1472,1246,0,1132,[#N][i][i][i][#N],1,4.6350002,0.03000021
1473,1246,0,1132,[#N][i][i][i][#N],0,4.5549998,0.75
1474,1247,0,1074,[#7]~[i][C;!i],1,5.0799999,0.099999905
1475,1247,0,1074,[#7]~[i][C;!i],0,5.0650001,5.4300003
1476,1248,0,1241,[i][!i][i]~[i],1,5.395,1.5299997
1477,1248,1,1241,[i][!i][i]~[i],0,5.7649999,0.36999989
1478,1249,0,1017,A=A,1,5.7633333,1.9500003
1479,1249,0,1017,A=A,0,4.2666664,0.12000036
1480,1255,0,1070,[#7]~*(~*~*)~*~*,1,6.4949999,5.3099995
1481,1255,0,1070,[#7]~*(~*~*)~*~*,0,4.2033329,1.0733333
1482,1271,0,1027,Cl,1,6.6900001,1.6999998
1483,1271,0,1027,Cl,0,2.0250001,1.6499999
1484,1272,0,1151,[*;i][C;!i],1,10.35,0.27999973
1485,1272,0,1151,[*;i][C;!i],0,9.7299995,0.5
1486,1286,0,1017,A=A,1,15.465,0.11000061
1487,1286,0,1017,A=A,0,15.525,0.10999966
1488,1288,0,1080,[#G6;H0],1,8.665,1.4300003
1489,1288,0,1080,[#G6;H0],0,10.468333,0.03666687
1490,1295,0,1009,*~*~*~*~*~*~*~*~*,1,2.4075,2.105
1491,1295,0,1009,*~*~*~*~*~*~*~*~*,0,4.1675,0.074999809
1492,1304,0,1164,[CH3],1,3.8150001,0.6099999
1493,1304,0,1164,[CH3],0,3.8299999,1.3800001
1494,1309,0,1009,*~*~*~*~*~*~*~*~*,1,3.5195,0.78999996
1495,1309,0,1009,*~*~*~*~*~*~*~*~*,0,2.6700001,0.81999993
1496,1314,0,1054,[#7+],1,4.2749996,0.1500001
1497,1314,0,1054,[#7+],0,4.276,0.96199989
1498,1316,0,1032,O=A~A~A~A~[#X],1,4.105,1.0100002
1499,1316,0,1032,O=A~A~A~A~[#X],0,4.2275,1.0550001
1500,1317,0,1085,[#G6;H]AAA~[#X],1,4.48,0.85999966
1501,1317,0,1085,[#G6;H]AAA~[#X],0,4.8299999,0.099999905
1502,1371,0,1163,[CH2][CH2][CH3],1,10.581667,0.09666729
1503,1371,0,1163,[CH2][CH2][CH3],0,10.75,0
1504,1372,0,1022,C(=O)O,1,5.4200001,0.039999962
1505,1372,0,1022,C(=O)O,0,5.1195002,0.059000015
1506,1373,0,1164,[CH3],1,7.0249996,0.57000017
1507,1373,0,1164,[CH3],0,4.52,0.11999989
1508,1405,0,1035,[!#G4!H0]~*~*[!#G4],1,10.037833,0.14233398
1509,1405,0,1035,[!#G4!H0]~*~*[!#G4],0,9.7224998,0.31499958
1510,1433,0,1255,a[#X],1,4.2350001,0.36999989
1511,1433,0,1255,a[#X],0,4.2550001,0.28999996
1512,1437,0,1009,*~*~*~*~*~*~*~*~*,1,4.0149999,0.31000018
1513,1437,0,1009,*~*~*~*~*~*~*~*~*,0,4.1300001,0.15999985
1514,1447,0,1017,A=A,1,1.98,0.46000004
1515,1447,0,1017,A=A,0,4.25,2.3000002
1516,1448,0,1009,*~*~*~*~*~*~*~*~*,1,3.9433334,3.0600002
1517,1448,0,1009,*~*~*~*~*~*~*~*~*,0,3.4449999,0.28999996
1518,1449,0,1050,[#7!H0][i]~[i]~[i]-*,1,6.4400001,0.76999998
1519,1449,0,1050,[#7!H0][i]~[i]~[i]-*,0,6.7810001,6.6570005
1520,1451,0,1247,[i][Ov2],1,7.1149998,0.070000172
1521,1451,0,1247,[i][Ov2],0,6.8050003,0.19000006
1522,1452,0,1049,[#7!H0][i]~[i]-*,1,5.3050003,0.73000002
1523,1452,0,1049,[#7!H0][i]~[i]-*,0,5.8699999,0.36000013
1524,1455,0,1048,[#7!H0][i]~[i](~*)~*,1,6.0450001,0.73000002
1525,1455,0,1048,[#7!H0][i]~[i](~*)~*,0,6.0249996,0.11000013
1526,1477,0,1017,A=A,1,5.8699999,0.19999981
1527,1477,0,1017,A=A,0,5.6599998,0.11999989