11622
 OpenBabel05082101303D

 40 39  0  0  0  0  0  0  0  0999 V2000
    3.2468    1.7044   -1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -1.9313   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -2.4690    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645   -0.5223   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.5747    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -0.4261   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -1.4362    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    0.9829   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.6024    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.1007    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.8442    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822    0.6702    1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.5683   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    2.0912   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -1.9529   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -2.6144   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -2.5737    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -3.4787    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.2199   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.1689   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -0.6005    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -2.0221    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -1.1326   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -0.7283    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -0.9961   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -2.4367    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996    1.2840   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.6938   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.0588    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -0.6139    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    2.1420    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    0.4901   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.8940    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.4122    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -0.4129    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.1655    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    0.9386    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    3.1669   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184    1.6355    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    1.9336   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11622

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
13 0.45
14 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
00002D66000000FA

>  <PUBCHEM_MMFF94_ENERGY>
9.6999

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18262219059423535610
10681291 71 18335994158942833188
10980938 120 18409440375815268079
11086676 242 18116692059683690696
12633257 1 17967533433119469209
12670545 47 17895200974159972171
13618510 140 18336820982843713612
14026960 21 18333453131952550781
14123250 116 17982732171139392681
14251764 38 18048595916153424813
15775835 57 18413106190574410525
17357990 137 18271232863837122622
18219364 16 18115288008809431951
19107657 9 18343864433035576161
20233049 118 17417798513809767482
20304884 271 18267578194634287686
20539926 19 18343017808945110089
20671657 1 18337663209241148262
21041028 32 17614829726487596170
21524375 3 18342728633361381575
22094290 62 18338222817557058498
23419403 2 17403802864659921446
23557571 272 16486113162774748967
251288 83 14707219854162805036
2637199 183 18340502126472621084
2748010 2 17758929577493044846
44154327 71 18409451375321816005
474 4 18412542077159443187
49207404 50 18260559930552311019
58999712 29 18260832626177959809
7832392 63 18342446084705890486
9882013 296 17168714153611083609

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.04
2.61
1.4
5.37
0.49
0.17
-3.94
2.27
-1.21
-0.39
0.43
0.02
-0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.421

>  <PUBCHEM_SHAPE_VOLUME>
180.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
