7658
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.7303    0.0068    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    1.5718   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    0.6724    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -0.4789    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.2314    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -0.1779   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.2035    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    0.5895   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.1296    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.0640   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -0.9496    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    0.7221    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -1.4715   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.5783   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    1.1052   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    1.4715    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.9315    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.2705   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    0.3044   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -1.1910   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -0.6839    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166    0.8219    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    2.1450    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.7890   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5381   -0.9553    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951   -0.4740   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -1.9883   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163    1.4177    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -2.4823   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320   -0.8951   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7658

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
23 0.15
24 0.15
28 0.15
29 0.15
3 0.14
30 0.15
4 0.28
5 -0.14
6 0.06
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 5 9 10 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00001DEA000000DC

>  <PUBCHEM_MMFF94_ENERGY>
37.9147

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 9727626203232261361
11089746 13 12973888134648832294
11287383 113 18335421300457402091
114248 4 18259704505757272371
12236239 1 16988849379718161891
13167823 11 18059856160117950535
13675066 3 11743835893732641293
14123238 8 18409449197778346731
1420 363 18113341929421734203
14350574 20 18413112744979210998
15242433 33 17846498153562072215
15477762 27 18342177743981627614
17834072 33 17989486355283519051
18186145 218 18261671467777434928
187816 3 16805322206572965289
19141452 34 18342177812870383711
19433438 38 18336261241536655094
1986462 14 18187082797866858829
200 152 18060137634983592643
20279233 1 18113905957174498538
20645477 70 18342178830466480934
21267235 1 18202291277663387958
22485316 2 18131630097483214567
23402539 116 18040428893683036519
23402655 69 18342453707972257996
23557571 272 18187646877460093117
2871803 45 18260546701652346179
3268164 11 17313093142973525839
33824 294 18412544293468472242
42788 4 18342458149353226051
4990 188 18260547801100534051
5104073 3 18271239405298895776
5281201 14 18335143055444005740
69090 78 18411698802742794730
77779 3 18342740689260487809

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.58
1.29
0.81
9.06
0.04
-0.02
2.83
-0.09
-0.72
-0.17
0.29
-0.05
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
554.82

>  <PUBCHEM_SHAPE_VOLUME>
162.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
