12367
 OpenBabel05082101303D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -3.4530   -0.1158    0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.9348   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -1.0521    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.0896   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -0.1286   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.2237    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.7333    0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2987    0.6609   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6127   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    1.5377    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -2.6114    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -2.5609   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.4759    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.7173    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -1.7755   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.4725   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.5458   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.7459   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -0.8731    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.4453    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    1.3585    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    0.0264   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    1.3029   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    2.2836   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    1.0045   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.2194   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    2.1433    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    0.9276    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    2.2148    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    0.4538    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  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  1  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12367

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
30 0.4
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000304F00000025

>  <PUBCHEM_MMFF94_ENERGY>
3.8012

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18341617027100210704
10149128 76 18412824681464515974
10857977 72 17386306310863226559
11127187 94 11671788165002574625
122479 349 18335983155341888344
12932764 1 18117292358599286879
13618510 140 18412261701277960244
14251710 61 9799399062049856445
14325111 11 18408324358649408871
14390081 3 18263084319028925935
15775835 57 18273495688868513700
170605 34 18412827958334964038
17834072 32 18337110167667100412
18186145 218 18202291281615236422
18342897 55 17418093234766090988
19782 4 18336531759851710324
20211469 16 9007060192522036252
20211469 26 11963381964250398600
20281407 28 8935003672331427358
20281475 54 9151169887276711198
20605781 55 18413102892281977374
20645477 56 18199191866037778936
20653085 51 18131638902155933814
20767249 462 18334009480209182380
20828058 19 11241970399429307403
20871999 31 13183018527559180441
21028194 46 18336272270833420406
21499 59 18272645749042157302
21524375 3 18413103987514715446
22485316 2 8862940563502704778
23500284 214 18341336690347674120
305870 269 18187640263294944002
8050 44 18263640680307700237

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.91
1.85
0.91
1.57
0.13
0.02
-4.91
-0.66
0.29
0.11
-0.15
-0.05
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.66

>  <PUBCHEM_SHAPE_VOLUME>
131.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
