3084296
 OpenBabel05082101313D

 45 46  0  0  1  0  0  0  0  0999 V2000
    1.9376    0.7582    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.4251   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.3054   -2.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692   -0.8648    0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -2.1414    1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    2.4271   -0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    2.0632   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.5631   -0.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0687   -0.3883   -0.1251 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9292   -1.7277    0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2221    0.6492    0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1305   -0.4103    0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8795    2.0251    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.3245   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    0.9242   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -1.4841   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.1452    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    1.0141    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.3942    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -0.0491    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -0.0780   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    2.6659    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226   -0.2258   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -2.4859   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    0.0505   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -2.5175   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.3729    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -0.3223    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    2.0345    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    2.7616    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -2.0617   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -0.1128    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -2.9876    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062    2.1476   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -2.4598   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    1.9908    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -2.3053    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230   -0.8686    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    0.8753    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2708    0.0266    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    3.4788    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    3.0924    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.9601    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236   -0.2362   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194   -0.3392   -1.7264 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  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  1  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 12  1  0  0  0  0
 10 26  1  6  0  0  0
 11 13  1  0  0  0  0
 11 27  1  1  0  0  0
 12 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3084296

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
254
184
164
203
159
286
245
101
170
298
238
260
148
233
299
305
202
161
90
264
28
186
33
231
194
20
48
314
180
167
272
140
251
281
319
214
10
212
179
141
72
152
154
246
65
273
318
75
147
307
312
241
108
181
229
278
43
169
115
114
205
89
243
224
17
301
258
187
296
145
274
110
228
277
297
129
236
256
45
270
172
82
197
80
142
174
247
196
98
12
132
263
255
88
136
23
200
175
279
207
116
171
204
151
292
282
311
54
257
42
162
198
183
51
275
19
113
139
150
235
26
269
87
100
315
226
77
178
276
237
39
240
234
22
317
306
30
91
230
16
81
225
158
122
259
253
127
7
35
143
295
302
208
144
185
124
99
268
222
128
262
44
308
83
94
96
280
105
73
135
300
163
249
63
252
130
227
68
14
285
112
5
261
62
153
95
290
168
31
211
120
193
294
59
156
173
293
149
216
47
191
109
29
288
248
131
49
287
313
177
219
56
223
11
138
309
244
304
166
70
133
52
215
289
284
119
160
36
221
303
2
25
74
291
104
85
111
210
165
61
123
232
239
93
157
103
117
271
50
137
86
4
182
78
266
201
195
283
134
242
213
76
13
58
79
118
310
155
206
92
316
69
40
6
220
71
146
84
18
41
265
60
188
46
97
3
125
267
199
66
250
27
102
121
209
64
21
8
106
190
57
218
53
217
189
107
24
32
9
176
126
55
38
192
15
67
37
34

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.08
15 0.08
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 -0.29
22 0.28
23 -0.3
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
4 -0.68
40 0.15
44 0.15
45 0.15
5 -0.68
6 -0.68
7 -0.36
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
6 1 8 9 10 11 12 rings
6 14 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
002F1008000000B8

>  <PUBCHEM_MMFF94_ENERGY>
91.5146

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.105

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114758044210242082
11089746 13 18410288103818187979
11578080 2 17676754380124497036
12011746 2 18412261740370093589
12107183 9 17623299269024850259
12236239 1 14549018762699943687
12516196 113 18343018896278574873
12969540 114 18261659429612034047
13675066 3 17749394780318990315
14341114 176 18409167689032761114
14528608 73 18131069376596766493
14787075 74 18336829809186097193
14790565 3 17760937633254659692
15196674 1 18337954596775492435
17349148 13 17775005713481447639
17834072 33 17846495963376573535
17844677 252 18335706014256601077
1813 80 17313107475174124749
18222031 100 18201714038443307151
200 152 17917706895159862135
20645477 70 18343582927825367647
21029758 11 18413386532449940313
21267235 1 18410863135298257210
23402539 116 18201152170916473071
23557571 272 18342179916718316076
23559900 14 18261117386947252098
239999 70 18411987953237396598
26918003 58 17822010908746433811
2871803 45 18334294245067174290
3009799 131 18334848399919330925
34797466 226 15697723734882930977
34934 24 18339357573723336791
350125 39 18410014325802699360
474 4 18115593776253355524
5104073 3 18338519741299109643
5283173 99 18041548128091384133
5374978 207 18335419062563169594
59755656 215 18341620317525025748
9709674 26 18341619161467082206
9999458 23 18113616807603075438

>  <PUBCHEM_SHAPE_MULTIPOLES>
432.24
12.17
2.32
1.11
9.76
1.05
0.19
-0.48
0.19
-2.29
-0.11
-0.07
-0.3
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
898.72

>  <PUBCHEM_SHAPE_VOLUME>
242.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
