5271566
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.5915    0.5677   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -0.5124   -0.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    0.9389    1.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.2041   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -0.3732    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.9194   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -1.4174   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -2.1474    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    2.0763   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    1.6320   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    1.1427    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    0.2162   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    0.1619    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -0.8767    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -2.3601   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -2.3834   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -2.2324   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.8264   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -0.9618   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -3.1818    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -1.4813    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -2.0113    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    3.1108   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    2.2933   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 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 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5271566

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 -0.14
11 0.71
12 0.71
2 -0.43
23 0.15
24 0.15
3 -0.57
4 -0.57
5 0.28
6 0.28
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050700E00000054

>  <PUBCHEM_MMFF94_ENERGY>
41.486

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16599546109568402296
12524768 44 18121483907119024421
12716758 59 18266454304940775800
14648413 74 18048033261929481413
14817 1 14534380268609125640
16945 1 18188214212559000166
17990270 104 17830730220442988611
20201158 50 18272366456288790502
20645476 183 17677058910553976822
21061003 4 17702950378274700840
22344851 341 17690285902339407235
22802520 49 18337678614967001234
23559900 14 18055343636376999694
241688 4 18340758282701576161
2748010 2 18193833971012544542
5084963 1 18342449331627332629

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.35
2.41
1.09
1.64
0.47
-0.38
1.1
0.86
-0.72
-0.26
0.17
0.04
0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.657

>  <PUBCHEM_SHAPE_VOLUME>
133.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
