5192
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    2.7974    0.4320   -1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.2234    1.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    1.8886   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    1.2119    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -1.1748   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.6644   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -1.5667    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -1.3478   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -1.1459    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    0.1540   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.3615    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    0.8465   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    0.9912   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    0.7906    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -0.1071   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.5858   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -2.7637   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -1.4435    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -1.1247    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -2.6550    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.8212   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -1.7976   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -1.6355    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -1.5341    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    0.6371   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713    0.2867   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.8431    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    0.5872    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    0.3915   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    1.9029   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.8308   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    0.1917    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5192

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
245
80
191
14
244
199
188
75
64
231
52
41
106
49
145
33
258
36
44
35
39
147
13
205
48
38
182
139
15
136
124
71
3
40
251
122
117
156
17
61
47
243
21
166
167
27
232
155
74
99
30
118
252
34
9
259
195
257
129
108
50
196
45
77
265
22
154
63
225
46
187
4
127
189
238
2
84
256
18
262
125
32
181
110
160
10
212
175
254
183
29
19
78
193
70
42
234
253
157
96
114
51
184
197
5
102
229
62
93
69
138
72
132
104
261
239
170
241
215
194
53
28
165
31
248
26
37
82
81
7
186
76
60
109
240
115
249
227
247
16
58
250
179
11
6
214
163
83
168
151
88
192
8
141
128
174
131
169
235
172
91
220
12
255
236
222
180
86
137
242
171
116
213
54
226
148
67
161
103
25
201
206
89
177
210
158
94
164
142
134
121
92
202
224
264
153
237
143
159
146
209
207
223
185
173
204
97
211
24
178
85
149
144
123
233
208
176
101
150
190
90
217
218
43
120
219
263
107
95
55
200
198
140
162
230
56
126
65
59
105
119
228
135
221
246
79
113
216
260
20
68
23
111
133
100
66
98
130
152
112
73
203
87

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
11 0.06
12 0.06
13 0.66
14 0.66
2 -0.65
3 -0.57
31 0.5
32 0.5
4 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 13 anion
3 2 4 14 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00001448000000F5

>  <PUBCHEM_MMFF94_ENERGY>
20.0287

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.565

>  <PUBCHEM_SHAPE_FINGERPRINT>
12670545 47 16443064963291436783
13693222 7 18410848884696820426
14251711 518 18411982459641668704
15775835 57 18334008415088720668
17357990 137 18272377421134360890
17834069 17 17894640257062023943
18981168 100 18343032072542361583
19837323 101 17132399410560040279
22802520 49 16917079853431971366
23419403 2 14349740217702989391
23557571 272 17201340004823222230
353137 74 18052248797878464280
63268167 104 18261379049403207206
6992083 37 18125421030625330314
9882013 296 15358276994517568206

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.14
1.82
1.59
0.88
0.21
0.02
-0.95
-0.11
0.29
0.04
-0.68
-0.08
-0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
500.084

>  <PUBCHEM_SHAPE_VOLUME>
161.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
