13187
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.6347   -0.0101    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -1.1969   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.6245    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    0.1887   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.6624    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    0.2208    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -0.6119   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    1.5869    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    0.3503   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406    1.7592   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -1.2179   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847   -1.9284   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -2.6274    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -1.7227    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    0.9654   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    0.4274   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.0083    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    0.3425    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -0.5386    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    0.0082    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -0.3022   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -1.6045   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    2.3629    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260    1.8517   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    1.5881    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    2.3575   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.7488   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    2.2062   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13187

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
7 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_CONFORMER_ID>
000033830000009B

>  <PUBCHEM_MMFF94_ENERGY>
4.9885

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18341611559754405976
10857977 72 17313682481232393407
11715629 250 18411981334481556677
12006461 19 10809340031715272984
12897270 3 15482394230916455274
12932764 1 18338526226900231383
14251710 61 10231455454962061589
14390081 3 18336548222650831135
15775835 57 18271525385564384792
170605 34 18413389826004034542
177051 138 10881695615031950585
18186145 218 18131639962928206422
18342897 137 9223223023328697833
18342897 55 16271919441593015556
20281407 28 9223235156600467188
20653085 51 18201445821708957382
20671657 53 17128195844558233694
21028194 46 18334862701184590690
21119208 17 14548747217835288632
21524375 3 18341889744712483746
230 275 18114186302311079134
23402539 116 18263351659142139255
305870 269 18041834013366186322
3248919 1 16660940889153846987
528716 315 14764349378883126677
8050 44 18337102367763527413

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.24
1.71
0.94
0.01
0.31
0.07
3.46
-0.83
-0.36
0.05
-0.15
-0.07
0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.405

>  <PUBCHEM_SHAPE_VOLUME>
129.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
