15540144
 OpenBabel05082101323D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.3632   -0.3980   -1.0288 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.7485    0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    0.3981   -0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -1.8627   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    0.1266    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -0.1716    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    1.1215   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.1850    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.8506   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -0.2970    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510    1.5207    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.7246   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -1.0772    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.6583    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.9466   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -0.4619   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.2949    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.4207   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -0.8882    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    1.3948    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    2.1856    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144    2.0213   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15540144

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.37
10 -0.01
12 0.86
15 0.15
18 0.15
19 0.15
2 -0.28
3 -0.43
4 -0.57
5 -0.04
6 0.41
7 -0.15
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00ED1FB000000008

>  <PUBCHEM_MMFF94_ENERGY>
8.4845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18131358471183369257
10354089 29 18187652400698364641
114248 4 13901900107851530205
11987891 27 10231757777398309689
124424 183 17203610393276093146
12500047 106 17775562069879646918
12932764 1 17096069368682059726
14123255 352 18337389319498929565
14252887 29 15647054837181086248
14445660 50 18260268576734120295
17834072 8 17775013349500634252
18186145 218 18040990765605019110
19422 9 18262516008724522486
20233049 118 17917709089155174600
20279233 1 15841554089232949382
20711983 171 18341612646022442534
20724930 31 13262405461670445093
21061003 4 15140962876706136271
212847 35 18343582914940706097
23402539 116 18130498670228002661
23402655 69 18408325514502007276
42 15 17894351059812995949
6430166 295 18343863294890458681
77779 3 18336266824762115562

>  <PUBCHEM_SHAPE_MULTIPOLES>
233.2
9.65
1.32
0.86
3.79
0.06
-0.09
-3.3
1.38
0.99
-0.02
-0.15
0.03
-0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.962

>  <PUBCHEM_SHAPE_VOLUME>
142.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
