61303
 OpenBabel05082101303D

 46 45  0  0  0  0  0  0  0  0999 V2000
    4.5232   -0.9327    1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    1.7679    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    2.7506   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    1.9899    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    2.5796   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    1.0461    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.1708   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574   -0.4345    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    1.0084   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.8174   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.3918   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -2.3095   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -1.4924   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -2.6470   -1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -1.3856    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -1.9026    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    0.7498    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    1.8450    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    3.7768   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    2.6343   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    3.0200    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.9067   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    2.7790    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    3.3223   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    1.2809    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    1.2310    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.4488   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    0.9558   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.7188    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -1.0246    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.2212   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    1.7453   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -0.2629   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -0.5205   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -0.5602   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -0.4456   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -2.8943    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256   -2.6019   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.4659   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -1.5219   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073   -3.7174   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -2.0986   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -2.3961   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -1.7987    2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -2.9592    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -1.3230    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61303

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
13 0.06
15 0.45
16 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000EF7700000014

>  <PUBCHEM_MMFF94_ENERGY>
3.3679

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11118852 30 18411703153993058494
11427363 43 16594728208624470643
12410352 35 18409169904745236229
12553582 1 18335434438572417361
12596599 1 18272099274720446299
13931106 250 18119238468178778813
14251757 17 14779540150065667099
15537594 2 18117587108903002737
19026451 147 18123455335752733055
19032999 76 18191842631154084402
20291156 8 18336278872171930001
20442098 301 18265906765166566668
20621476 51 18341045220797910535
212916 134 17414736275849526265
21315759 227 17752496622421361555
21315764 21 16515949398716309671
339767 52 18341885307900542951
4283 87 18335711554146889992
556388 4 18053664960808690839
85463 6 18336540521526608008
9795274 37 17833829752554847023

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.42
3.57
1.78
1.08
0.57
-0.21
-6.93
0.12
1.89
0.66
-0.14
-0.92
-3.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.922

>  <PUBCHEM_SHAPE_VOLUME>
206.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
