50941
 OpenBabel05082101303D

 37 36  0  0  1  0  0  0  0  0999 V2000
    3.5278    0.1014    0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    0.2289   -0.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8549    0.2037    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    1.2433    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -0.7565   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -1.1872   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.3651    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -0.7739    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.0758   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.1473   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221   -0.1426    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    0.8682   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -1.2217   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.5232   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    1.2208    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.0497    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.9492    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    2.2307    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -0.5260   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -1.7902   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -1.4555    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -1.9564   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -1.2975   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    2.1142    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.6758   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -1.4323    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.4365   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    0.8836    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185   -0.8533    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3902   -0.4639   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    0.8383    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    1.8314   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    1.0895   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    0.4584   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   -1.2226   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -1.5321    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -1.9723   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  6  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  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 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
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
50941

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.28
11 0.14
12 0.14
26 0.15
5 0.14
7 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 9 11 12 hydrophobe
5 2 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000C6FD0000002F

>  <PUBCHEM_MMFF94_ENERGY>
19.4219

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.348

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17894911862826146771
11401426 45 14836406934609253257
124424 183 18272651272559932409
12815109 37 11384117440453841665
13081056 2 18261390087517001077
13690532 89 18342740711141304850
14123238 8 11818992984915417043
14251718 22 9007055751694689769
14251731 8 18335137579181166614
14251732 16 9871450028868337388
14573314 32 18113615651539221078
15242439 84 18333448750785105073
17834072 33 18059572529130941455
17834072 8 18410290306962071412
17834076 25 17846500331389994555
18186145 218 18188197810089530777
19489759 90 14692575407516774915
200 152 17703790314510204073
20645477 70 18343868822887960662
21354914 41 18335421270186857089
2297311 6 17458631112107206389
23218964 4 18411418393028353449
23402539 116 16272207479306316753
23557571 272 17603304817360956341
23559900 14 18059571455869107088
23590187 130 17967249776041032237
23590187 198 16415482640429772454
32948 21 18187080629261867212
3545911 37 18333731321558809355
42788 4 18187083961760589911
522135 26 18408042931581918212
542803 24 15140960651512130389
633830 44 17749664207495567734
90127 26 17676489475147463697

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
12.94
1.27
0.83
0.47
0.06
-0.1
-1.59
-0.64
0.92
-0.01
-0.62
0.12
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.744

>  <PUBCHEM_SHAPE_VOLUME>
167.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
