11658617
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.2504   -1.1109   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    1.1048   -0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.7094    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -1.0715    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.1961    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -0.2703   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    1.7389   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    1.2733   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    1.8020   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    1.2479    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.1305    1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    3.0089    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.9954    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -1.7992   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -2.9101   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.6355   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.2870   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.8843    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -0.9851    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    1.1096    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    0.2283    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.7211   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    1.4443   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    2.8232   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.4234   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    0.9244   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    2.0616    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.2547    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.5459    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    2.8233    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    3.8759    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    3.2805    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -1.1681    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -3.8756   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.9408    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -2.7996   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -1.0884   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.6219   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -1.1487   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  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 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  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
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11658617

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.14
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
17 0.1
18 0.1
19 0.1
2 -0.73
20 0.1
21 0.1
22 0.37
25 0.15
3 -0.1
33 0.15
4 -0.2
5 -0.2
6 0.63
7 0.44
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 donor
3 14 15 16 hydrophobe
4 9 10 11 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00B1E579000000DD

>  <PUBCHEM_MMFF94_ENERGY>
26.9525

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18054238896707985850
104564 63 17696484987519956326
11067466 332 17894919559011934806
11140007 195 18196669414491174657
11471102 22 18188760755689930120
12400797 245 17243859274889233147
12596599 1 17704061889571895950
13464513 79 17896334681821415362
14115302 16 16372114508668979223
14251732 17 11743004521124115494
14251757 17 17756381030015229631
14251764 30 17985014542446363294
14957384 54 15841546349475289129
15276787 5 16415197806583018014
16945 1 18269263720068590924
19766037 51 18189067420618306558
20397935 3 15214442237709527409
20645477 70 18189323731856247653
20724930 14 18335980947480875786
21041028 32 18269564853252897256
21061003 4 18341885260592365152
22721475 48 18259983743124587105
22802520 49 17907008483148518018
23557571 272 14563072780392220949
2748010 2 18266155276464459564
2803657 2 15522932481381590187
4175511 376 14780414373520766060
568465 68 18267559425743457088
576247 118 18261967231951888906
59345606 1 18261108616507885417
598444 67 17684086877452092997
81228 2 17689980251050251360
8809292 202 17757255003882630570

>  <PUBCHEM_SHAPE_MULTIPOLES>
318.42
5.11
3.03
1.55
3.02
0.3
-0.12
-1.48
-1.71
-1.82
0.31
0.31
0.11
0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
619.436

>  <PUBCHEM_SHAPE_VOLUME>
193.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
