57357659
 OpenBabel05082101323D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -2.1779    0.8959   -0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    1.2089    1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -1.3832   -0.3695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5129   -0.1173   -1.1979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6630   -0.8607    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -2.5149   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    0.3325   -1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    0.5138    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    1.5030   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    1.0543   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    0.9703    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.5585    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -1.0441    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -1.7590   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -0.1996   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.7852    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -1.4669    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -2.2384   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -2.8143   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -3.3896   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    0.0125   -2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.2031   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.5992   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    1.3773    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    1.3443    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    1.3771   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.9403   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.9815    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -0.6728    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -0.7054    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -2.1380    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  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 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  3  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57357659

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
2 -0.57
21 0.15
24 0.15
4 0.42
5 0.06
7 -0.29
8 0.66
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
4 9 10 11 12 hydrophobe
5 1 3 4 5 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
036B355B00000063

>  <PUBCHEM_MMFF94_ENERGY>
10.5977

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 15719669965355805848
12382932 28 18413102858080449086
12841375 7 14780982838206894811
12932764 1 18260835950862871252
13024252 1 15068886616724437517
14577589 140 18040989597046899644
18522851 12 18041290940980151966
19766037 51 14996580498377283392
20711983 138 16515400759356230020
21524375 3 17631467669788433809
22445834 79 18190466145680214956
23500284 5 17976261553647001723
25610 171 16988295281687153808
3248919 1 18060700623882039060
369184 2 18269275827713150269
5706482 22 18131070403125676515
598444 67 16878220836168380411
59915604 170 11455882525364306590
8050 44 12967126125374154402

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.56
1.94
1.49
5.65
0.83
-0.32
0.6
-2.52
0.09
0.26
-0.75
-0.13
-1.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
501.06

>  <PUBCHEM_SHAPE_VOLUME>
155.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
