5312351
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.4220   -1.8461   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -1.4497    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.3331   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.3831   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    1.7320   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -0.5914    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.7114    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -1.3312    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    1.3696    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    1.5522    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0445    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -1.1413    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -0.2815   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.4396   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.1871   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -1.3571   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    2.3363   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    2.2498   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -1.1377    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    0.3401    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    2.0154    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -0.7990    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -2.3368    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.4295    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    2.1832    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    1.4991   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    1.6268    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -0.0911    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    0.0495   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -2.6157   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  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 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5312351

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 -0.29
11 0.06
12 0.66
2 -0.57
21 0.15
27 0.15
30 0.5
5 0.14
7 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 12 anion
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00510F5F000000CB

>  <PUBCHEM_MMFF94_ENERGY>
19.0599

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18267600176050100951
14817 1 14728707653070557692
15310529 11 17314535723387850005
15775835 57 18042144118589526421
16945 1 18129384812771173793
17834072 14 17845351367382126653
18511873 20 18335420128052649453
20606313 34 17605276173069170392
20645476 183 17679051294342762631
22802520 49 11098153123407536880
232386 152 18410299094707797462
23419403 2 17693043743631859060
23552423 10 18119258508543251573
53812654 25 18337957787704026280
58245506 1 14851603233266536490
58999712 64 18260828142717419152
75552 356 18341329990098406922

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.38
2.15
1.33
1.25
0.1
-0.27
-2.21
0.81
-0.61
0.02
0.6
0.06
-0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.848

>  <PUBCHEM_SHAPE_VOLUME>
147.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
