5978897
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.1400   -0.7145   -0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.3167   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    1.0274   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    1.4193    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    1.8149   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.4665   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.5474    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.1563    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.0673    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    0.4344    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058    0.0328   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.4052   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    1.2386   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    2.4883    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    1.2003    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    0.8649    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    2.8757   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.4601   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    1.7511   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -1.4802    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -2.5836   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -1.9370   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.8346    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    1.0940    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664   -0.6006   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.0407    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -0.4974   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    0.9461   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5978897

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.15
11 -0.29
12 0.14
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
3 0.06
6 0.66
7 0.42
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005B3B110000006A

>  <PUBCHEM_MMFF94_ENERGY>
24.4029

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261383425790707732
12346645 44 18186235117731376458
12932764 1 17489010635140896834
13380535 21 18269277871980588755
14123260 362 17895769490485805372
14577589 140 8142087571936636649
15775835 57 18336546014858494337
17834072 32 18187925023927248972
18186145 218 18273492364949059160
1986462 14 18272371975258247878
20300324 65 18343301508846677478
20711983 171 18335415738580196844
20828058 34 18412821365586317672
22485316 2 9871756780255157598
23402539 116 18340198704192344799
23557571 272 18201723993739929063
305870 269 17969215646970800426
9882013 296 12252196181677787524

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.82
1.67
0.99
9.35
0.04
0.13
1.8
-0.88
-1.46
-0.08
-0.38
0.36
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.628

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
