61137
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.4096   -1.1922   -0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.6466    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -0.3737    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.4594    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -1.1505    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    1.0229    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    0.1406    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.6424   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -0.4350    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    0.9581   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.4849   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -0.9331    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.2762    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -1.4384    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    0.1641    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -1.3337   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -2.1214    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.6827    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    1.5121    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -0.5449   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    0.2681    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    0.2910   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -1.3455   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    0.6370   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573    0.2785   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    1.9518   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    1.3793   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    2.1529    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052    1.9712   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61137

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
81
39
77
67
119
130
97
103
2
30
24
124
57
12
144
125
54
164
5
31
109
50
86
148
47
127
37
3
166
82
76
84
111
161
13
151
152
94
115
140
138
136
122
43
160
79
159
129
91
4
52
133
36
106
58
102
61
157
45
9
88
95
134
8
34
98
110
158
83
40
149
163
28
68
108
23
70
25
7
101
100
143
27
74
22
72
118
93
18
11
63
104
17
29
60
153
32
10
165
154
49
107
145
114
162
26
38
132
16
123
128
6
14
64
21
141
41
15
113
55
62
78
120
69
33
44
96
131
150
87
147
75
35
155
90
46
105
48
59
56
92
139
116
66
73
156
53
112
121
126
89
80
20
99
117
71
142
42
85
137
51
146
135
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
8 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EED100000051

>  <PUBCHEM_MMFF94_ENERGY>
10.21

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334012787217604738
11543360 7 13758069736062718840
11769659 78 9727636085614542288
11987891 38 10519995867654345316
124424 183 18260542299268416512
12932764 1 18040444269207273394
13675066 3 16515405127543523089
13705890 14 11672065246628486104
14123260 362 17345771706487865993
14251710 61 9367074384448728648
14252887 29 13190335760694794104
14325111 11 18342460348134037858
14993402 34 15984816034737136837
15239191 94 8646767798331751120
177051 138 9943803382928566496
18186145 218 18339934713926931230
18342897 55 17632857516440609583
18342897 69 11314027980550606945
20281407 28 8214139642419807374
20281475 54 11169919376712460992
20645477 56 18041002795977246277
20765181 27 18272086106239862600
21293036 1 16988838384696855471
21499 59 18060418014638336302
22485316 2 8574710187197999240
23402539 116 17895187836192727679
23402655 69 17703220703643073525
3248919 1 17846783974782046147
528716 315 15626219122247629293
53428517 29 17458060469577311396
53428517 58 17846207869860476167
548570 60 18410006624288118676

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.33
1.35
0.98
1.94
0.23
-0.09
3.09
0.19
-0.02
-0.15
-0.32
-0.01
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.844

>  <PUBCHEM_SHAPE_VOLUME>
135.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
