5363388
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.6775   -0.1934    0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.2694   -0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.7244   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -0.2712   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.2486    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -0.2772   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    0.4472    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    0.1651    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    0.2039    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -0.8678    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -0.8737   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -1.6874    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -0.9952   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    0.7088   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    0.8014    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -0.0750   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -1.3575   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    1.1641    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535   -0.3730   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    1.2375   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -0.0397    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -1.7796   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -1.0574    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428   -0.5364    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363388

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
15 0.15
18 0.15
2 -0.57
3 0.14
4 0.28
5 -0.29
6 0.14
7 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051D6BC00000040

>  <PUBCHEM_MMFF94_ENERGY>
15.7085

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113902658301933438
11062470 55 18186239532999694829
14123238 8 10952045663032254875
14325111 11 17775007860089428239
17834076 25 16515687736301851095
20281407 28 13623531255335811812
20645477 70 17749385932312191258
20724930 37 18412824668300136703
21293036 1 14189573039686106694
22485316 2 9799687091294022373
23048698 100 18334016094622056088
23402539 116 17603861209601007831
265663 24 18410289203345607563
449060 50 17386010623697354372

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
9.03
0.91
0.81
3.34
0.05
0.02
0.44
-0.66
-0.44
0.06
-0.23
-0.02
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.397

>  <PUBCHEM_SHAPE_VOLUME>
123.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
