2733294
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.0558    0.4883   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -1.1550    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    0.7359   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -0.5947   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    0.7165   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.9196    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.5726    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    1.5447    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.7666    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.6222   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    1.5524   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.9282   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.5370   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -1.4073   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    0.0571   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -1.8093    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.0973    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -1.1353    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    2.2842    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    1.4099    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    2.4857    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -1.0134   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -2.2712   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -2.2275   -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  0  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>
2733294

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0029B4EE00000074

>  <PUBCHEM_MMFF94_ENERGY>
19.7012

>  <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 14979955835225646245
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>
361.518

>  <PUBCHEM_SHAPE_VOLUME>
120.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
