15448
 OpenBabel05082101303D

 36 35  0  0  1  0  0  0  0  0999 V2000
    4.7059    1.2675    0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -2.3858   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -1.7438    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.4151   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -0.8440   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -0.6054    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.1950    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    0.2796   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7303   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0439    1.0616    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    1.8822   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    1.9677    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -3.0924    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -2.9827   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -2.5468    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.1783    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -2.0040   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -0.7403   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.4255   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -0.0566   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   -1.2875    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    0.0292    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.3649    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -0.9789    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    0.9776   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -0.3413   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    0.1612   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    0.3664    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.6712    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.6084   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    1.5441   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    2.4242   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    2.6978   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    1.3864   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341    2.5165    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    1.7747    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  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  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  6  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15448

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
36 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00003C5800000009

>  <PUBCHEM_MMFF94_ENERGY>
2.3097

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18338248110371421405
11046707 91 8430325635879555826
122479 349 18335144219084828011
12633257 1 16081095904252575369
14123255 52 18411700976233181553
14123260 362 18131358500994646929
1420 369 8286196154379483097
14251710 61 8646769993159973897
14576447 43 10592047964260728476
14774955 27 18338511929444609485
15342168 16 18410013196241910773
15342816 4 9583520944967884890
15775835 57 18410855468744587107
1741750 31 18341332279115983322
177051 138 8430315735958755066
17810953 82 18337397011358108253
17834072 32 18411702109936125921
1798214 55 18412263926039143681
19107657 9 18261958552123638404
20304884 271 18267305511418624246
20621476 66 18409453626560074628
20645477 56 17844255235872909610
20767249 462 18411136926752327775
21524375 3 18409161147159726903
21665062 11 18040432179359580020
22182937 141 18337960111492343115
22485316 2 9583526407844882370
22926399 65 18201157762584084464
23500284 214 18334297590804805235
23590187 49 18413106169162728089
270888 7 18411698789868676257
44154327 71 18410014299589784005
449060 62 18341332172200262627
58143232 49 9367352539204365658
59345606 38 18412542094333985669
8199 26 18413108342579638769
94968 8 9871742494824613972

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
9.85
2.5
0.87
3.59
0.32
-0.03
-9.23
1.04
0.23
-0.23
-0.11
-0.03
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.367

>  <PUBCHEM_SHAPE_VOLUME>
157.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
