94314
 OpenBabel05082101313D

 28 27  0  0  1  0  0  0  0  0999 V2000
    0.4404   -1.3006   -0.9295 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -1.2889    0.9196 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.4061   -0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9907   -0.4011    0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7373    1.0379   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.0396    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.1780    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -1.1764   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    1.8348    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    1.8388   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -0.3982   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.3838    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    1.5666   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    1.0729    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.5718    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    1.0691   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.8189    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.2472    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -1.0639    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.8126   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -2.2439   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.0703   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    1.8098   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    2.8811    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    1.4506    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    1.8199    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    2.8834   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    1.4522   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94314

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 0.23
4 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
3 1 3 5 hydrophobe
3 2 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001706A0000006A

>  <PUBCHEM_MMFF94_ENERGY>
6.9501

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.886

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18412265034130156524
12162725 195 18410570686616717219
12897270 3 18272373100502925095
12932764 1 18338532883788147714
13618510 140 18413110550050826340
14325111 11 18410856568245730304
14390081 3 18409733984095688875
15775835 57 18129670827554514696
17041 50 18199763444438235822
17834069 15 18114741517170714534
18342897 96 18410294726641765485
18511873 20 18044376028536257906
19973954 147 18410862057197941440
20201158 50 18198626536055342597
20653085 51 18341623572540660083
20711983 138 11675139493518345116
21028194 46 18341900718132177622
21501502 16 18410573989451738669
230 275 18189059848965289238
23211744 41 18338811073241724371
23235687 12 18131081415205714507
305870 269 18259980453343363850
3248919 1 17346604027930865411
5084963 1 17989212546517957334

>  <PUBCHEM_SHAPE_MULTIPOLES>
213.49
5.25
2.17
0.95
0.01
0.74
0
1.87
0.01
0
0
0
-0.33
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.982

>  <PUBCHEM_SHAPE_VOLUME>
147.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
