61177
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.9114   -0.1692   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    1.2463    0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -0.0978    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -0.0835    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.3422    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -0.1539   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -1.3271   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    0.9843   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    0.9431   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.0446    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.8072    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.9292    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    0.8274    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -1.3888   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -2.2458    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -1.1177   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -0.0797    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -1.3609    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -2.2043   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    1.0175   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    1.9526   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    0.8531   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    1.6123   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61177

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
23 0.06
7 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000EEF90000007E

>  <PUBCHEM_MMFF94_ENERGY>
17.7897

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.252

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313966215377713275
12897270 3 18342737416584877733
12932764 1 18260557701279960091
13839132 238 17458624467434044887
14390081 3 18040432170711441213
15775835 57 18412829105101476565
19973954 147 17822300054386886101
21040471 1 18267031728886635354
230 275 17313377881893233349
23552423 10 16916236455247014575
25610 171 17023194841947555937
5084963 1 18114761381162525403

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.08
1.38
1.11
1.17
0.05
0.08
-1.1
-0.65
-0.44
-0.13
0.2
-0.16
0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.091

>  <PUBCHEM_SHAPE_VOLUME>
109.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
