101363
 OpenBabel05082101313D

 46 45  0  0  0  0  0  0  0  0999 V2000
   -2.9391   -0.5655    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.1057   -1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    2.2225   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.7267   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    1.3403   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.5915    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.0939   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.1264    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -1.0294   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.2124    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -1.0997    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -1.5891    1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    0.4093    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080   -1.3173   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -0.0196    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -2.3841   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    3.2421   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    2.2842   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    2.4212   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.7884   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    1.3791    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    1.7598   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    0.8938    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    2.5625    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.0835   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -0.5293   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    1.9395    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    1.0628    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -0.6922   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -2.0337   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -0.9643    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -1.8007    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -0.1343    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -2.5695    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -0.9121    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.6989    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    0.5502   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    1.3701    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -1.1245   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -1.6045   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308   -0.1570    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -0.9838    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024    0.7144    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -3.2330   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -2.0310   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -2.7812   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101363

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.56
13 0.28
14 0.28
2 -0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00018BF3000000C4

>  <PUBCHEM_MMFF94_ENERGY>
26.3239

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201719587467356591
11321824 6 17903053561709252580
12553582 1 18336255774396819222
12592029 89 18342751697646867371
12670545 2 18410013208509523501
14178342 30 17836355326225969912
14251764 3 16199862843956222497
14573314 32 16950558879376645957
15375462 189 18334007298761116366
16752209 62 17988656146468770897
17834072 14 14045734963385628677
20600515 1 17275386507942532945
20645476 183 18123769796209542149
20645477 70 18334867129327547324
22802520 49 16951386798262507300
23419403 2 16405557417543052580
23558518 356 17548132689578834717
23559900 14 16702034113997904980
23598291 2 18337669831716598892
3286 77 17240762856781982642
3323516 105 17240481407553950985
34934 24 18200599240584293600
4072396 5 18131076991953655393
465052 167 18335433378290768323

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.16
2.3
1.59
4.23
0.07
-0.03
-1.77
-2.37
-1.24
0.54
-0.37
-0.62
-1.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.594

>  <PUBCHEM_SHAPE_VOLUME>
201.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
