10104370
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    1.1552    0.0400    0.5252 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6402   -1.1164   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.3004    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.4310   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.3122    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2048    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    1.0255    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    0.6915   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.9934   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.4372   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    0.1886    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -0.2105   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -0.3521    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -1.5890    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.7892    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.2534    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.8670   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -2.0188   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.0197    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    1.8061   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -2.0763   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -2.0028    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    1.8886    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -0.1131   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.5877   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    1.2802   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    1.8809   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792   -1.1069    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    0.4932    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432   -0.8945   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.5047    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -0.1245    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -1.0641   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9273   -1.3749    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -2.3892   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -1.9631    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514    1.7318    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261    0.4935    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    1.0272    0.8236 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
  1  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10104370

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 0.14
11 -0.3
12 -0.29
13 -0.28
14 0.14
15 0.14
23 0.15
3 0.14
31 0.15
32 0.15
33 0.15
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
3 13 14 15 hydrophobe
4 5 8 9 12 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
009A2E3200000085

>  <PUBCHEM_MMFF94_ENERGY>
28.4346

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.423

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17748543732380463341
11401426 45 11458423544054655070
11543360 7 11241975901630644657
12236239 1 17418094308608167768
12596602 18 16199869578692075067
128620 24 16153710907820339823
13675066 3 16774077371202325005
13922767 16 9439402441113998686
14123238 8 18113337517936354982
14251718 22 15864075381794308070
14350574 20 18408887347621389878
15375462 189 17561075912711553131
17834072 33 18271811254118579040
17834074 16 18410292536192873363
18186145 218 18334849511329507729
187816 3 16153426155920654505
18785283 64 18194393627175131480
19422 9 17703501198923824045
19433438 38 18187640263495059822
200 152 18273214196701339050
20279233 1 17749396949103310714
20645477 70 18261674766945697978
21079973 296 17967535717899905139
21618674 57 11887958735287355134
22485316 2 18334574616611946567
23402539 116 17167576077108096511
23402655 69 18338513036855192244
23557571 272 17604143736032472485
23559900 14 16370732556277210040
26918003 58 18272651242563746155
3268164 11 16588013607209245095
4214541 1 18342459231817035401
4990 188 18040149600275405394
5104073 3 18342172250159372104
53428517 58 18334574637991688094
69090 78 18187363250657313739
7495541 125 18259986006962755248
77779 3 18413671305454950153

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10.7
1.36
1.07
0.36
0.22
0.05
2.69
-0.68
-0.11
0.04
-0.82
-0.2
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.566

>  <PUBCHEM_SHAPE_VOLUME>
184.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
