8146
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.1165    1.0260    0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    0.2011    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -1.5023    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.8744    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.0201   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    0.2165   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.6395    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -0.6638   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -1.5325   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    2.5620   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    2.4648    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    1.6942   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    0.4701   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.8483   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.4638   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -0.0416    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -1.2466    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -1.2896   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -0.0578    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -2.3808   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -1.9254   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -1.0185   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.0596    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8146

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.56
23 0.4
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor

>  <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>
00001FD200000049

>  <PUBCHEM_MMFF94_ENERGY>
20.5935

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
19766037 51 18266484090217629798
20201158 50 18336258011521126039
20651381 6 18410856551076332750
20653085 51 8357963537529727596
20711978 78 18196930187387960277
20711983 138 18340206276098127587
20711985 344 18119800322693655453
23552423 10 18260831488006520644
29004967 10 18340480179042220721
66348 1 18194961842320341142

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.13
1.83
0.87
0.08
0.21
0.04
-2.38
-0.05
0.01
0.01
-0.04
-0.15
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
298.391

>  <PUBCHEM_SHAPE_VOLUME>
109.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
