3279
 OpenBabel05082101303D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -3.6413   -1.1617    1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.1625   -1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.1706    0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    0.1642   -0.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    0.1836   -0.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7693    0.1832    0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6980   -1.0113   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -1.0130    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    1.4260   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    1.4276    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -1.1087   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -1.1072    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    1.5007   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    1.5086    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862    0.2132   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    0.2182    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -1.0594   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.9411    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -1.9509   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -1.0391    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    1.0115   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    0.1884   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    1.4724    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    2.3238   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    2.3234    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.4726   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -2.0333   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -1.1284   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -2.0336    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -1.1196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501    1.3713   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108    2.4796   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319    0.7459   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    1.3802    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    2.4890    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    0.7562    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -1.1424    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -1.3217   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  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
M  END
>  <PUBCHEM_COMPOUND_CID>
3279

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
164
110
183
86
11
125
283
89
4
131
169
245
251
297
189
227
217
83
266
127
179
17
280
14
202
201
93
112
2
72
5
282
184
267
241
171
69
204
7
215
6
193
268
35
207
178
203
220
119
244
70
291
192
21
253
240
197
263
159
33
210
275
124
20
99
226
38
153
51
186
9
270
185
298
3
234
163
63
273
260
246
148
259
287
78
168
92
121
194
289
230
269
58
113
292
191
129
157
88
27
109
29
211
239
176
62
286
149
247
243
13
290
162
195
26
94
96
224
18
216
143
134
248
80
135
252
156
114
77
190
100
250
126
182
225
257
130
219
71
213
139
172
237
144
140
255
31
53
198
212
105
258
68
271
278
118
98
288
111
222
272
170
133
66
107
276
28
235
188
90
187
181
37
177
81
158
43
264
76
57
15
65
67
254
145
19
285
200
30
209
236
160
147
22
229
262
54
284
116
117
196
85
151
55
155
242
174
173
60
52
103
50
95
40
8
294
115
249
299
32
128
232
25
136
165
36
123
61
87
73
199
120
277
293
56
101
223
167
75
281
261
132
214
39
24
152
238
154
91
295
64
74
44
16
45
23
180
279
166
146
221
102
34
49
175
104
205
79
82
122
208
256
141
59
274
41
206
161
108
228
106
48
84
296
47
46
12
150
142
10
265
138
97
218
233
137
231
42

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.28
12 0.28
2 -0.68
21 0.36
22 0.36
3 -0.9
37 0.4
38 0.4
4 -0.9
5 0.27
6 0.27
7 0.27
8 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor

>  <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>
00000CCF0000006E

>  <PUBCHEM_MMFF94_ENERGY>
14.6572

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.756

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334006177975313701
10680689 15 18410299129141707067
11132069 177 17821445751079478645
11405975 8 18337108969001401202
12507560 40 18409169926030305046
13081056 2 18410854313688742885
13214271 11 18334572469223120877
13760787 5 17132121229480178906
14325111 11 18410572894251012874
15242439 84 18338238163148081727
17834072 32 18411699864053157117
17834072 8 18271528589620511550
18186145 218 18260545597987948582
19026448 4 18410578387493156898
20112054 13 18333446543113951293
20645477 56 18341047505577703673
20645477 70 17917148304028761942
212847 35 18272643524528854752
22959321 60 18334015012137225715
23402539 116 18342727551092647068
23402655 69 18131630084524628588
23559900 14 18341609274979822514
2916195 48 18268983349341749632
449060 50 18342177829754483344
5104073 3 18334293154108610611
633830 44 18410288090711753334
77779 3 18410855464423291502
90127 26 18409737252528994883

>  <PUBCHEM_SHAPE_MULTIPOLES>
266.41
11.22
1.76
0.89
0.03
0.32
0
4.5
0
-0.01
0
0
-0.2
1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.161

>  <PUBCHEM_SHAPE_VOLUME>
169.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
