14493
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.7686   -0.7874   -0.0547 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    0.8498    0.2117 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    0.4304    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -0.4906   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    1.4438    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -1.5020   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.7950   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -0.7955    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -0.0126    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    0.0690   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -0.1549    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    1.0262    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    0.0914   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -1.0670   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    2.0631   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    2.1214    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -2.1274    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -2.1697   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    0.1712   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.5944   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -1.5787    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -0.2119    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.6284    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.8244    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    0.8823   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -0.5349   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   -1.5538   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    1.5663    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14493

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
10 0.23
2 -0.41
27 0.18
28 0.18
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000389D00000067

>  <PUBCHEM_MMFF94_ENERGY>
6.626

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411416232776036664
11062470 55 14979959185273750285
11401426 45 17275382097174155621
12186901 62 16733536131165698071
124424 183 18412263951908959881
12815109 37 18342737412711961962
12932764 1 17984430907776475460
14251731 8 18260266317823928822
14325111 11 18337109093745135589
15501527 24 9439108862639801880
15531645 54 18341332188857950780
17834072 8 18409448059590869062
18186145 218 17168136884147065524
18342897 14 18410012134831126304
18511873 20 18410009961482618610
20621476 66 18340493270377306753
20645477 70 18412545427249940502
21293036 1 11746935386994049958
22485316 2 18411979196036281426
22959321 105 10880002337065731427
23218964 4 18261672580010232916
23402539 116 17917423220938518837
25610 137 8286207153611341231
42627469 27 18341898497982238769
6430166 295 18409728443915138973

>  <PUBCHEM_SHAPE_MULTIPOLES>
213.49
9.44
1.37
0.81
0.16
0.03
0
-0.21
-0.42
-0.07
0.01
0
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.072

>  <PUBCHEM_SHAPE_VOLUME>
143.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
