29381
 OpenBabel05082101303D

 34 33  0  0  1  0  0  0  0  0999 V2000
    4.0203    1.0349   -1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -1.6713   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -1.1075    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.5894   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.2099   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    0.3204   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.3591    0.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1257   -0.4835    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165    0.4269    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.7240    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.2167    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    1.4276    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -2.2860   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.3576   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.9601    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.5585    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.0890   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    0.0160   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.7779   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    0.6425   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.8949    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    1.0460   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    1.0207    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -1.0550   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -1.2018    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -0.1927    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    0.9583    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -1.4749    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -0.2939    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.2307    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    2.0119    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    0.9340   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    2.2005   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    1.9387    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  1  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29381

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
31 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
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>
2

>  <PUBCHEM_CONFORMER_ID>
000072C500000068

>  <PUBCHEM_MMFF94_ENERGY>
7.576

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 13182726061919284937
11543360 7 12966833659491782793
122479 349 18341332270668252643
12251169 10 17095246946895668023
13549 16 13758362154531644891
14123255 52 18202280307915941745
1420 369 11386359335730655385
14251710 61 12757156740588065697
14252887 29 14923943440284075696
14445660 50 17822293521615145139
15775835 57 18412824702643985809
177051 138 13839985495293929539
17834072 14 11891329885124766487
17834072 8 16845580794347807844
18186145 218 15985107426661556131
19107657 162 14273729633964287635
19107657 9 18343015605610978526
200 152 10735886075242562114
20281475 54 11242240814780789374
20645477 56 16199858604591320955
20653085 51 17274821431995844154
20671657 53 8790880783337433935
20711983 171 18343016722397564054
20742870 56 14979964666163684118
21119208 17 15267348417792399912
212847 35 18130786728962134824
21354914 74 8646480825770307027
21501925 9 13045945724048817103
22218785 32 16056882420657412141
22485316 2 7853581200986179523
22959321 28 17749381585704690660
23253445 4 15864357981931352149
23526113 38 12895058631199739063
23557571 272 15983955194336640847
251288 83 14201403806650229460
4028521 119 16773796987337367897
449060 50 16443349810017512662
53428517 29 17530965735857223221
81539 233 18200596895611083183
9882013 296 16008749147251511356

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
9.11
1.45
1.28
3.04
0.14
0.06
-5.22
1.21
0.28
-0.17
-0.69
0.08
-0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.813

>  <PUBCHEM_SHAPE_VOLUME>
154.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
