5281162
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.6566   -0.8678    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    0.7194    0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240   -0.0544   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.1919   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -1.0484    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    0.0234   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -0.9015    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.3912   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    1.7829   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    0.9250    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    1.3260    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -1.8936    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.3948    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -1.6051   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    0.9672   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.2204   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.1903   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    0.5280   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -2.0715    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.9180    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -0.1065   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.7563   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.0977    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -1.0611    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -1.6356    2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    2.1203   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    2.7953    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -0.0775   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    2.3344    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -1.9584    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -2.8435    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.4383   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.7161   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -2.4486   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281162

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
205
56
12
297
251
170
16
178
278
207
292
39
37
291
89
165
77
168
305
254
185
43
64
6
241
279
308
298
191
118
11
149
198
307
59
228
289
239
83
236
68
261
17
281
42
2
194
49
229
27
70
282
105
223
225
299
47
25
286
4
240
103
183
211
192
160
152
285
94
34
313
273
262
314
179
31
232
157
95
88
216
104
84
107
44
276
268
199
115
221
159
209
24
146
123
66
184
20
177
36
252
304
245
220
8
133
35
202
120
109
312
248
102
233
294
9
86
182
267
263
79
148
290
250
189
14
227
270
246
23
21
90
287
190
260
284
242
45
226
71
48
222
128
19
301
62
60
167
280
53
269
33
166
15
127
258
121
174
206
98
154
46
201
114
18
214
303
108
180
67
73
124
69
140
256
231
234
193
277
40
50
296
204
55
10
22
38
129
155
244
116
243
147
156
295
82
187
112
158
119
110
96
142
100
29
75
274
230
293
26
3
106
130
309
101
85
259
224
197
131
58
13
219
125
173
271
136
164
81
175
134
310
7
138
97
196
213
249
272
28
217
188
169
151
203
117
65
51
255
80
264
141
132
5
171
200
92
63
57
91
111
265
78
54
145
215
126
186
122
113
61
30
87
74
238
257
143
288
311
72
139
52
137
172
161
32
99
283
150
208
163
237
195
275
210
247
144
76
253
306
41
218
212
93
162
153
300
135
235
302
266
176
181

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.15
11 -0.14
12 0.28
13 0.71
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
6 0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050958A00000038

>  <PUBCHEM_MMFF94_ENERGY>
20.1948

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187367610138549691
11045977 3 16845572006987112270
11118852 30 18335698300516696514
11132069 177 18060426797972966231
11159736 12 18187079559783257978
11987891 27 18040720268533042492
12346177 29 18342737403905970653
12410352 35 18114178606030527586
13237642 15 16988840592510525098
13887833 79 14851878141127838970
14251752 14 17968085409874560535
15183329 4 10807939297742495464
15880784 105 15482670156594810669
17834072 14 18201438111857415596
17977361 122 18333729108991691411
18186145 218 13551480267211072380
20621476 51 18271516567812637774
20621476 91 17773575273964495698
20626108 58 18337950194396980208
20645477 70 15791740681030552056
20671657 53 18187644760104513013
22485316 2 18333737918111942756
22959321 60 16702297949622460920
22959321 94 18410580556609864472
23253445 4 16415478280943060259
23503953 91 17917727798270040809
23559900 14 17844543123462322156
23590187 138 11311767406372314098
23596394 208 14490186094800318464
251288 83 18201152243830820224
339767 52 18338503201316962670
351380 3 18041288681748310930
4990 188 13551195498068116520
5281201 14 14273463578168219358
573450 72 18335141955594800136
5902787 121 18341620338456861220
59345606 31 18187366527949202754
59682541 52 14924759290945091443
76465 3 18260542338197402632
85463 6 18410844456675332518
90127 26 14836135325077580152
9882013 296 17703787054957021906

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.45
1.86
1.43
3.83
0.11
0.05
5.05
-2.54
-1.4
0
1.37
0.45
-1.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.025

>  <PUBCHEM_SHAPE_VOLUME>
171.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
