221634
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -2.1474   -1.0350    0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    0.4246   -0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    0.5292    0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -0.4857   -1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.7822    0.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5291    0.0570   -0.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0726   -1.9539   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    0.6203   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.6220    1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -1.7705    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    1.0608   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.5287   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    1.8042   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    2.6819    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -0.3183   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -2.0460   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -2.8964    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.0478   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    1.6767   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -0.2848    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    0.1318    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -1.5531    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -2.6241   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -1.7661    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    1.4699    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700    1.8932   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194    0.5761    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    2.2571   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    1.7280   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    3.6485    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    2.2678    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    2.8724    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  6  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  6  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221634

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
220
242
196
230
159
153
107
126
21
258
160
178
263
32
273
265
202
53
184
264
79
150
241
233
140
256
147
104
76
120
48
209
18
231
74
40
252
10
211
4
158
266
271
6
253
210
244
61
54
193
268
176
67
232
201
198
63
254
225
247
123
8
212
217
45
200
57
205
208
145
257
248
197
80
188
7
274
206
164
269
121
162
262
72
221
171
88
151
119
251
84
125
19
31
132
87
203
62
50
227
124
259
172
12
272
37
170
35
238
130
245
24
66
36
246
3
216
16
131
13
240
218
17
47
83
68
204
1
139
243
234
180
214
60
179
129
9
43
11
30
215
85
81
26
154
138
95
156
69
20
194
222
127
155
168
38
267
15
224
112
133
173
142
189
58
91
77
152
22
236
90
109
34
128
219
136
98
116
144
65
39
163
70
223
177
101
161
207
102
190
100
28
97
86
105
25
226
169
229
49
157
141
93
110
199
255
2
103
122
117
44
94
237
137
143
195
78
261
23
14
191
187
27
175
146
75
135
185
149
33
82
46
52
42
249
64
51
96
192
260
165
174
183
148
92
29
228
213
89
167
56
118
186
55
73
239
71
166
182
41
235
106
270
111
114
181
59
108
99
113
115
134
250

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.06
12 0.66
13 0.28
2 -0.56
3 -0.43
4 -0.57
5 0.56
6 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
5 1 2 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000361C2000000F2

>  <PUBCHEM_MMFF94_ENERGY>
44.0822

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18269559329740455188
10857977 72 16732991894933248605
12423570 1 16760577275331593475
12491281 212 18267314136018877489
12524768 44 18115862065405972605
14817 1 16300929093745560010
15557651 10 17967812708740724567
15775835 57 18186800266312200086
16945 1 18334848386174605287
18186145 218 18343016666921626885
20201158 50 18408316675100498990
20511035 2 18042127711919892198
20653085 51 18341337755499556841
21501502 16 18263917907329302071
21930827 45 17385732434196506475
21947302 44 18268415996561325528
220403 375 17622427755693783832
25 1 18335704905537444437
2748010 2 18118403075406016927
3286 77 18334565858883642191
5084963 1 18130795615202140106
528886 8 18341322297717242091
53812653 166 18335417971815575532
53812653 217 17407983002073720854
549884 4 18411979143837362500
63268167 104 18263643965952205425
7832392 63 18199742558007240573
81228 2 15375667562076024675

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
3.88
2.26
1.25
1.54
0.93
-0.24
0.61
0.93
-1
-0.49
0.06
-0.05
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
527.716

>  <PUBCHEM_SHAPE_VOLUME>
156.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
