6031
-OEChem-03232311463D
39 40 0 1 0 0 0 0 0999 V2000
-3.1453 0.9424 0.8620 P 0 0 2 0 0 0 0 0 0 0 0 0
-3.9733 -1.3050 -0.8461 P 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 1.4751 1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 3.9082 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 1.8732 -1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 1.5807 1.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5944 -0.5270 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -0.3116 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 2.0123 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8533 0.5938 2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 -4.4592 0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6274 -2.1007 0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 -2.4126 -1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 -0.6269 -1.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 -0.3958 0.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 -2.4841 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 2.9405 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0669 1.6496 -1.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4268 2.5174 0.4007 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2488 1.0389 0.3189 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9038 1.9505 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 -1.0868 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 -1.1041 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -2.4360 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 -3.2329 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 3.3856 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 1.0223 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 3.3265 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 1.3990 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 1.0800 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4499 2.7153 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 3.5738 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7360 1.0121 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 -0.5413 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 -3.0012 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0378 -2.9538 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 2.8160 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3735 -2.7148 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 -3.0947 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 18 1 0 0 0 0
5 33 1 0 0 0 0
6 21 1 0 0 0 0
7 22 2 0 0 0 0
9 37 1 0 0 0 0
11 25 2 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
23 24 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6031
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
221
103
157
234
79
156
50
52
46
209
94
108
57
36
226
193
102
112
197
227
129
128
194
95
33
99
64
200
137
216
185
135
115
127
55
215
192
163
222
188
93
153
84
21
49
236
183
130
116
181
165
177
152
10
225
71
202
125
246
247
186
158
16
113
187
146
14
206
136
161
203
235
12
74
121
42
210
54
90
198
184
123
168
119
58
237
117
39
87
25
107
73
114
228
147
138
27
100
85
164
9
242
80
110
38
63
133
159
174
124
11
182
24
189
231
83
56
132
213
148
169
211
88
17
92
78
82
70
141
166
6
20
142
31
207
214
44
219
65
89
28
196
224
51
97
13
155
104
34
131
217
48
106
30
212
134
86
229
167
29
7
173
32
81
45
240
178
23
195
179
59
140
75
243
239
199
41
144
150
18
5
111
201
149
96
170
230
143
120
62
223
69
72
154
22
77
61
126
162
191
43
122
139
3
47
53
60
220
66
67
19
241
145
175
171
40
208
205
26
91
176
160
101
105
35
98
2
151
8
68
4
233
172
180
204
232
76
245
244
238
190
109
218
15
37
118
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.51
10 -0.7
11 -0.57
12 -0.77
13 -0.77
14 -0.7
15 -0.47
16 -0.49
17 0.28
18 0.28
19 0.28
2 1.51
20 0.58
21 0.28
22 0.69
23 -0.04
24 -0.14
25 0.62
3 -0.56
32 0.4
33 0.4
34 0.15
35 0.37
36 0.15
37 0.5
38 0.5
39 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.57
8 -0.54
9 -0.77
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 16 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 9 acceptor
4 2 12 13 14 anion
5 3 17 18 19 20 rings
6 15 16 22 23 24 25 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
3
> <PUBCHEM_CONFORMER_ID>
0000178F00000001
> <PUBCHEM_MMFF94_ENERGY>
5.4113
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.267
> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17116351222118706302
12553582 1 18336834069725063578
12596599 1 17988094283015097999
12788726 201 17560815359512208281
13004483 165 17758673343585556136
13257819 101 15214445523966404284
14117953 113 17549538514385123285
14251757 17 17826480342219915855
14790565 3 18336835307382935748
15537594 2 18268167378047506003
20645477 70 18187359982582911753
20775530 9 18267020544523089603
21634736 98 18340768229655936190
235170 7 17605539154286002543
23559900 14 18337657685981621547
238 59 18190183575275789059
46194498 28 17749382681164081125
463206 1 18337113354236635891
59682541 52 18194092254310478927
> <PUBCHEM_SHAPE_MULTIPOLES>
441.79
8.7
4.82
1.28
8.28
1.53
-0.11
3.67
-1.11
-3.62
-0.42
1.19
-0.25
-1.93
> <PUBCHEM_SHAPE_SELFOVERLAP>
889.848
> <PUBCHEM_SHAPE_VOLUME>
260.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$