102861
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
   -3.4682    0.9525    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -1.8242   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -1.6853    1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -0.3961   -1.0518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2884    0.5331    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9371   -1.5968   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    1.9954   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.9797   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.2571    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -0.7990   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    2.2444   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    1.8855    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -1.4797    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    2.1033    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.2729   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -2.4834    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.0846   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    0.2437    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -2.1833   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -2.2947   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    2.6146    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    2.3317   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.6809   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -1.6442    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.0066   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.5498   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    3.3267   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    1.8210   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.5163    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.8559    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    1.8357    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    3.1640    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    0.2103   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    1.4565   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    1.5442   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -1.8282    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -3.4232    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -2.7054    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102861

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.06
13 0.66
16 0.28
2 -0.43
3 -0.57
5 0.06
8 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 3 acceptor
4 7 11 12 14 hydrophobe
5 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000191CD000000F8

>  <PUBCHEM_MMFF94_ENERGY>
33.9209

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18338816566526014752
10980938 120 18411985771040361452
10989021 7 18339631265918698175
11458722 379 18339370768147810916
11578080 2 17677039140603112933
12035759 4 17628612426826775903
12644460 14 18339660970260495569
12696612 119 18341325604894736010
13140716 1 18339927013461831443
14022349 108 18411990143475389505
14251745 187 18198627833589373992
15309172 13 18046623679242924872
15536298 74 18130792291045061732
15775835 57 18271534190152694848
16945 1 18267575995626765621
19021347 11 18266735964226507878
19868273 325 18049994498351874655
20905425 154 18341615897486960332
21249577 28 18339080389645665252
21501502 16 18342737412305747591
22112679 90 18059561490975144655
22344851 341 18271253823129515745
22445834 79 18341612671929480497
2334 1 18411696603798225351
23419403 2 17970610923036859469
23598294 1 17616251382010399074
2748010 2 18265608784462090021
305870 269 18339643459357134341
43471831 8 18266169728765503960
528862 383 18409726283203554833
7364860 26 18272093794263178966
81228 2 17476069134221044202
90316 7 17978502031905360714

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.1
3.01
1.1
0.36
0.39
-0.02
-0.22
0.65
-2.31
0.52
-0.01
0.16
-0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
616.816

>  <PUBCHEM_SHAPE_VOLUME>
186.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
