1549778
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.3963   -0.8912    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -0.4389    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -0.4537    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    0.8539   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.7084   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    0.6429   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.0928    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    0.8985    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -1.8221   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    0.1163    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082   -0.0042    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    0.2169    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -0.9599   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738    1.2260   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -1.2913   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -0.6081    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.0080   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    1.7240    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    1.7667   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    0.3570   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.6243    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -1.1557    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    0.3090    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    1.6650    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -2.2772    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -2.4828   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -1.8254   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061   -0.7302    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    0.4567   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    0.9993    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -0.8141   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -0.9769   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -1.9409   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    1.2405   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    2.1255   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668    1.2109   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  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 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 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
 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>
1549778

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.28
11 0.45
12 0.14
13 0.14
14 0.06
2 0.14
21 0.15
24 0.15
3 -0.28
4 0.14
5 0.14
6 -0.29
7 0.06
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 2 3 4 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0017A5D2000000F5

>  <PUBCHEM_MMFF94_ENERGY>
23.3559

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18413109459102642527
11287383 113 18342177786472377626
12236239 1 17167861967738448612
12815109 37 8935001468844366968
12916748 109 18343587330499233192
13533116 47 16271932567641157854
14123238 8 14692569914042528688
1420 363 18261117387348127027
14251764 18 18261385668638848658
14251764 46 15068342311187306617
14943859 89 17632574963516823647
15048467 5 13326859928676055523
17834072 33 17704068520847945447
17834072 8 18343589529786161534
17834076 25 16225766311593777929
187816 3 17275105037233953994
19489759 90 17458061565057761337
200 152 17418094308423486505
20279233 1 18130794473442329518
20645477 56 18341606053638110936
20645477 70 17560527205713847750
20767249 13 10231754491859163012
220451 1 15410897366033163660
23402539 116 18201430393796092165
23536379 177 15626227900817910234
23559900 14 17846211215882833472
2916195 48 18201992253139206160
300161 21 16845564323411893716
3545911 37 18273215309757147492
366044 4 18412825793571272042
42788 4 18260547831291944568
474229 33 18409729582197711835
4990 188 18272093781430894606
5374978 207 9295291608488298678
542803 24 15647055953840954117
69090 78 18202281420317837326

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
13.68
1.28
0.8
0.7
0.31
0.07
-1.4
-0.52
-0.37
0.13
0.18
0.03
0.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
529.947

>  <PUBCHEM_SHAPE_VOLUME>
176

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
