17243
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.0557    0.4884   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -1.1550    1.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    0.7358   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -0.5949   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.7164   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.9196    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    1.5725    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    1.5448    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.7665    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -1.6220   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    1.5523   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.9279   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -0.5373   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -1.4075   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    0.0569   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -1.8092    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -0.0973    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -1.1354    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    2.2842    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    1.4100    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    2.4858    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.0132   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -2.2708   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -2.2276   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  3  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  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
  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>
17243

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
15 0.15
19 0.15
2 -0.57
3 0.14
5 -0.29
7 -0.29
8 0.42
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000435B00000074

>  <PUBCHEM_MMFF94_ENERGY>
19.7044

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17168157710195836924
18185500 45 18334297573819770392
18342897 137 18271245993578143788
20211469 60 18199474255436471758
20871998 184 18272379637173870943
23552423 10 18189059865807892740
369184 2 15051449371208622973
75552 356 18340765957982025466

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.78
1.81
1.11
2.01
0.1
0.1
-1.04
0.01
-0.8
-0.02
0.16
-0.33
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.548

>  <PUBCHEM_SHAPE_VOLUME>
120.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
