11970928
 OpenBabel05082101313D

 39 38  0  0  1  0  0  0  0  0999 V2000
    4.6275    2.2279    0.4427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.4296    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.8149    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.2396    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.7791    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -0.5501   -0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0751   -0.8956    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.8390   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    0.0183   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    0.3176   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -1.6988   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    1.4731   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423    2.3459    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    1.3848   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.5467    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    0.2169    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -2.5519    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -2.1899    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.4899   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    1.2066    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -2.8053   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.4488   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.0001    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.1162    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -1.2723    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.4334   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -1.8523   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -0.0070   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -0.4242    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -0.3086   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    0.7643   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -1.3440   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -2.0892   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -2.5831   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    1.5275    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.9042   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185    1.9668    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    3.3716    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986    2.3719   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  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 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11970928

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
10 0.2
14 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00B6A97000000112

>  <PUBCHEM_MMFF94_ENERGY>
17.9309

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335697196678147525
11046707 91 10591771977787771043
12006461 19 9799694800538701302
13103583 49 11458688474811989365
13464514 151 18410292527676454266
14123255 52 18334012761822477217
14178000 29 11095885981822886474
1420 369 10087631611829442925
14251710 61 10015865379350099365
14251764 30 11098397202505240248
14251764 38 18048597311463764924
1741750 31 18040997392365342058
17834072 32 18410576175965034965
17959699 21 18412828010080319536
18186145 218 17894632534943109894
193927 3 11527944586458567613
19784866 34 18333448733663336411
20621476 51 10810785924309337433
20645477 70 17417547859988066270
20671657 1 17969777484812905667
20671657 53 15051735287165934082
20681677 274 7781518100763528207
20871999 31 17917704764571500367
21713013 43 16199572719326613687
23402539 116 18336539508388963020
23402655 69 18202847642814597069
23500284 214 17822296811528419403
23557571 272 18043551579409719054
23590187 71 18409445869321597869
24859131 72 8142090866377207657
251288 83 8357959074858519799
2838139 119 18269269235408310404
2916195 48 18337389443350990977
3472631 163 18340484474716528821
351380 3 12319464311264928021
4028521 119 18342461460393437033
633830 44 18337105670862390519
76465 3 10087634893046871613
9882013 296 14852187091511183715

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
10.38
2.41
1.16
4.84
0.8
-0.16
9.4
1.92
0.21
-0.2
-0.47
-0.38
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.355

>  <PUBCHEM_SHAPE_VOLUME>
178.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
