62166
 OpenBabel05082101303D

 22 21  0  0  1  0  0  0  0  0999 V2000
    0.8379    0.5737    0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -1.4854    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.2551   -0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8189   -0.9620   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -0.7756    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -0.5773    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    1.1708    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.1422   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    0.5316    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    1.6370   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -2.3371   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -1.3058   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.1004   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -1.4914   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -1.0069    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.2077    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.6819    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    1.6441   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    0.1132   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    1.6375   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    2.3547   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    1.8580    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62166

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.24
15 0.15
2 -0.57
21 0.15
22 0.15
3 0.2
5 0.66
6 -0.22
7 0.28
9 -0.13

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 4 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>
0000F2D600000032

>  <PUBCHEM_MMFF94_ENERGY>
11.6125

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18339080363696909657
10857977 72 14923953318809115575
12716758 59 17489309753943142010
12932764 1 17702109268948336752
14390081 3 18412263964667495233
15775835 57 18341897389606727017
18342897 96 18340207504490409924
20379382 53 17749665173779138258
20653085 51 18128833004179189776
20711983 138 11964206550674239353
21040471 1 18341889714278278882
29004967 10 9510872891753397247
5084963 1 18056493969302542176

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.19
1.75
1.07
0.82
0.13
-0.39
2.68
-0.14
-0.18
-0.05
0
-0.31
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.242

>  <PUBCHEM_SHAPE_VOLUME>
120.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
