3023392
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -0.2542    1.7851    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    0.4943   -1.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.5752    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -0.0738    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -0.3746   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.9271   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    0.8602    2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.7636   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    2.1971   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    1.2286    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.1790   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -1.2081    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -2.6109    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -2.8576   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5067    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.3354    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.9928    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -1.2849   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.1231   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    0.8273    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    0.5238    3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    1.8910    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -1.2711   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697    0.1167    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -1.4576    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    3.1955    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    2.2937   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    1.5405   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    1.2704    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -0.3638   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -1.0333    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -3.3180    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -2.8011   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -3.8464   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -2.8566    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -2.1228   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  3  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3023392

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.14
2 -0.57
3 0.06
30 0.15
31 0.15
6 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
002E2220000000C4

>  <PUBCHEM_MMFF94_ENERGY>
16.6238

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9774486456352194216
12507560 18 17488189197002035401
14251711 518 17970055854311593627
14251745 187 18342172237290709502
14817 1 13601246014514554473
15375462 175 18336542712123504737
16945 1 18336826398844881468
17834069 17 16268824470758174497
20645476 183 17095521782000710155
20645477 70 16606873865305936471
22802520 49 18341899635790084042
232386 152 17679835331884935864
23526113 38 17845088472291552510
23559900 14 18200312118532450398
2748010 2 18193830664278025631
3286 77 17059775636769108667
568465 68 17561086925392867574
598444 67 18271808990749993759

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.4
2.68
1.45
2.66
1.59
-0.69
0.94
0.56
-1.97
0.06
0.65
-0.45
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.377

>  <PUBCHEM_SHAPE_VOLUME>
172.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
