545739
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -1.3638    1.0543   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    0.4417    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -0.0181   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.7873   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.7157   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.1437    0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7865   -0.0668   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -0.2436    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -1.1903   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    0.6681    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    0.5650   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -2.3600    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -0.4971   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -1.0027   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.1806    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    1.7922   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    0.9454   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    1.7136   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    0.8571   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    0.0224    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -1.0468   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461    0.4803   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -0.6377    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -0.9580    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    0.7081    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -1.1900   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.3116   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    1.5453   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -3.2646   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -2.4310    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   -0.2595    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287   -0.5692   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -1.4777   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  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 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
545739

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.06
12 -0.3
2 -0.57
26 0.15
29 0.15
30 0.15
6 0.42
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000853CB0000003D

>  <PUBCHEM_MMFF94_ENERGY>
16.0889

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 15697994162981865822
11401426 45 18342172254728833693
12119455 92 17967526857297789167
124424 183 17095244722060625069
13380535 76 18342179964158447262
13690532 89 18408040723251349012
14123238 8 14908177560143730284
14897335 6 18412825776739588654
14993402 34 18334857233780926365
17834072 33 17167863092618973154
187816 3 18060419118640012401
20645477 70 17385435489180313666
21339142 149 17489875950918284255
22485316 2 15430038768688697208
23402539 116 18272645736257703149
23559900 14 18201158845332827644
265663 24 17894628153854486425
366044 4 18411136935247609191
57426455 114 18271801350335399248
58051976 100 18113901606430792814
68521 5 9367354738291314503
69090 78 18341893000197409086

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.83
1.42
1.01
6.22
0.95
-0.3
-0.62
-0.58
-0.6
0.07
0.01
-0.07
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.818

>  <PUBCHEM_SHAPE_VOLUME>
161.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
