549715
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
    0.7752   -1.0121    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630   -1.5173    0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.6578   -0.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3026    1.3969   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    0.7287    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    1.4931    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    1.4758   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    1.1720   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -0.7289    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    0.1344    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -0.0107   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.9488    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -2.0553   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -1.7854   -1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.6939    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    2.2103   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    0.5296   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.9296    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116    0.9003    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    2.5193    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    0.8640    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    0.4721   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    2.1941   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.6494   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    1.8883   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -0.9544   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    0.7992   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0980   -0.0057    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -1.9353    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -0.8828    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.9063    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -2.1287   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -2.9988   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -2.6871   -2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -1.5128   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.0022   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  1  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  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  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
 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>
549715

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
226
190
122
322
116
330
61
55
158
41
236
216
241
212
185
52
165
253
167
261
162
317
259
6
90
163
97
160
235
31
187
326
283
304
237
298
227
232
313
25
21
272
281
293
171
62
219
117
60
291
175
159
139
213
153
268
305
144
127
335
230
17
140
123
247
186
309
53
238
336
26
145
65
333
202
182
279
125
71
337
277
338
110
86
12
307
197
311
35
208
143
196
285
286
250
269
327
42
324
195
141
111
58
32
3
104
148
300
68
297
264
299
96
199
270
229
4
92
308
128
320
36
288
223
282
210
209
18
243
257
217
262
315
228
70
81
294
275
278
20
23
295
94
184
265
164
189
260
280
27
188
45
89
179
194
47
292
239
91
258
121
207
15
79
296
137
136
248
221
14
51
201
168
166
273
157
76
312
150
334
40
302
115
191
118
274
205
155
10
57
310
102
271
54
100
325
332
130
7
113
176
318
73
154
218
206
78
24
224
8
329
198
138
314
59
193
109
38
105
204
108
319
211
284
67
220
180
328
87
192
129
244
120
266
13
98
39
149
16
135
49
74
34
215
246
287
50
114
48
124
234
276
183
80
75
303
301
101
240
254
103
251
119
152
82
181
231
93
69
83
331
255
33
29
225
289
132
267
2
323
161
22
249
63
178
256
85
30
112
88
37
43
9
19
44
203
242
306
172
77
5
142
316
147
290
174
84
252
263
66
107
126
106
222
177
200
245
95
146
170
11
214
64
233
28
133
46
321
173
131
134
72
169
151
99
156

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.28
2 -0.57
25 0.15
5 0.06
6 0.14
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00086353000000E2

>  <PUBCHEM_MMFF94_ENERGY>
26.764

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18408608062830164833
12400797 245 18261105257833027251
14251711 518 18052817245374336686
14251717 144 18272080596408751591
14617773 55 17556546019447397262
15775835 57 18130500941785452825
15881359 60 17974250370806648181
16945 1 18189059852981078121
17990270 104 18267307525726507641
20201158 50 18336263440728787235
20473742 2 16877668972095099884
20645476 183 18043819894595468397
20645477 70 18334855009446633829
21501502 16 18335426703658674777
23590187 169 18341322353857577335
2748010 2 17695619654689105678
2803657 2 17838872065260167399
528862 383 18334294296533065260
568465 68 17700107938600151522
58554843 112 18335984254611092192
81539 233 17677057965772013068

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.52
2.25
1.3
4.27
0.61
-0.16
-0.45
0.44
-1.01
-0.53
-0.28
0.34
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.33

>  <PUBCHEM_SHAPE_VOLUME>
172.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
