3023951
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
    1.9518    1.2230    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    1.2245   -0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.5555    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    0.6396    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.7572   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    0.5041    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -0.8903   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    0.2951    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.3715   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    0.8675   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    1.0777   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    0.7933    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.3009    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -1.6180    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -2.1314   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -1.4584    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    1.5830    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    0.7321    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -1.6523   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.0861   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    1.4002    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.3434    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -1.8179   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -0.9710   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.3084    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.2556   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    0.1341    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    1.2030   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.8037   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.7684   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    0.2539   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    2.0021   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.0427    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -0.4453    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -1.4918    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -2.3632    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -3.1336   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -2.2125   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.5046   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3023951

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
219
126
204
282
5
297
269
94
42
224
20
206
289
76
256
227
212
68
104
143
277
3
292
52
154
184
195
271
61
278
34
258
98
257
250
87
9
234
152
75
133
245
169
237
97
21
175
168
19
180
149
89
70
222
6
135
293
53
303
139
32
242
301
10
120
71
159
196
121
287
136
7
2
101
286
229
36
198
86
69
218
4
217
108
54
283
144
88
29
79
300
115
84
167
225
203
272
17
26
13
140
35
67
276
66
208
137
244
111
243
185
30
171
99
238
296
231
284
116
33
211
145
226
73
295
294
37
16
55
153
158
228
156
85
24
63
65
255
12
130
178
249
181
201
155
96
199
253
173
214
132
38
215
46
146
288
78
81
44
183
254
8
157
194
273
280
161
200
230
239
281
25
124
40
193
164
221
45
285
236
50
151
165
48
291
47
247
264
117
15
182
114
259
270
299
129
109
127
252
188
14
28
147
51
205
220
11
105
209
95
186
62
197
202
232
118
138
160
125
260
192
39
112
190
22
265
58
251
235
210
248
134
113
106
91
290
172
27
223
128
191
103
119
262
107
275
142
56
233
123
102
213
162
110
179
80
176
59
74
31
41
266
216
57
298
174
241
177
166
83
163
60
207
122
93
261
268
18
82
72
279
64
90
170
187
150
189
43
246
302
148
23
77
267
92
49
274
131
141
100
240
263

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.66
13 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002E244F0000007E

>  <PUBCHEM_MMFF94_ENERGY>
20.8755

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17767976328563454035
12346645 6 18335703871099127188
12670546 56 17917704695477243185
13167823 11 18202563999058918991
13296908 3 17022618684652928488
13533116 47 18343300358080694523
13675066 3 18114183042726449769
14251717 144 18410005529293114678
14251739 40 18341892974353888703
14251758 9 18264212405269573885
14252887 29 17894349990714532800
14386348 63 16950281814656238424
15375358 24 17095238168009064176
15848702 151 18339641131632851723
17834072 33 18342175591796882366
18186145 218 17530964678788807907
20279233 1 16732979847106975808
20281475 54 18409726283314350734
20645477 70 18040988544948872814
21728266 224 17631999945259481327
22094290 60 13840259295506837205
2255824 54 18265898154016120828
23175994 123 17240203240308960173
23402539 116 17418369216986292325
23557571 272 15769230409371332865
23559900 14 16558204729903748812
23590187 173 13038907694327065754
42 15 18412826867481576339
5374978 207 17203890760351714571
573450 72 17917990568822257211
581208 293 18408599280001833006

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10
1.6
1.22
1.93
0.51
0.11
1.13
1.41
-1.74
-0.23
0.35
-0.11
-0.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
570.289

>  <PUBCHEM_SHAPE_VOLUME>
179.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
