6436710
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.6210    1.4056    1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.9654   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -1.3096   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.9918    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -0.2412   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -1.7014    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    1.1452   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -0.4145    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.5771    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    1.1730    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.5240   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    1.7991   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    0.0035    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.8778   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -2.2760   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -1.4236    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -2.9779   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.0731    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -0.5291   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -0.2094   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -1.7404   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -2.5147    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    1.8595   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    1.5201   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2944    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.4669    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    0.9610    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -0.3237   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    0.3997   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    1.9555   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    2.6760   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    1.7420   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  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  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 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436710

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 0.14
25 0.15
26 0.15
27 0.06
6 0.14
7 0.06
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0062376600000021

>  <PUBCHEM_MMFF94_ENERGY>
4.178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410852148718945582
10498660 4 18336255812392460356
11137873 295 12967132713600785349
13618510 140 18335414664611681956
14123250 116 18122923176419837380
14123260 362 18413390938342431549
14251764 38 17543634128423889125
15342168 16 18335706005555714901
15775835 57 18411417289200854285
1741750 31 18263078993501658978
17834072 14 11383830399236679142
19107657 9 18411135835751578184
20361792 2 10807933786234032266
20539926 19 18342735187233133040
20671657 1 18270109124483595606
20671657 53 14620524436666356048
21524375 3 18335408106518770514
22169311 14 15358527545592454610
22959321 28 17821730507152831452
23557571 272 16557317527315626003
23590187 138 18335710484858665756
44154327 71 18270122284268717481
9882013 296 16805615797119589987

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.32
2.12
1.37
2.54
0.32
-0.22
-4.87
1.07
0.44
-0.03
-0.55
-0.38
-1.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.072

>  <PUBCHEM_SHAPE_VOLUME>
153.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
