520148
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
    0.7570    1.6903   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.4542    1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.2312   -0.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4522   -0.5692    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -1.3555   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    1.0530    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.9856   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    2.4962   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -1.8586   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.5421   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -0.4591   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    0.2438    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.7930   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -1.0902    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -2.1085    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -0.0845   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    0.2565    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.6526    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -1.0184    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.8042   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -2.1750    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    2.6151   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    2.0790   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    2.5151    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    3.5223   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -2.7488    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -1.9729    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405   -1.8395   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -0.2234   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    1.0301    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -2.5878   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.3360    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -3.1469    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  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 16  1  6  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520148

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
3 0.06
30 0.15
31 0.15
32 0.15
33 0.15
6 0.66
7 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 5 hydrophobe
1 9 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0007EFD400000055

>  <PUBCHEM_MMFF94_ENERGY>
43.8445

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12011746 2 18265618689062369269
12696612 119 18267875066942017687
14115302 16 18114468846644982516
14251711 518 18335972104138211627
15775835 57 17701269254580333395
16945 1 18338520729099200572
17804303 29 18341621386259745182
17990270 104 18044935916167415033
19766037 51 17968390042450072843
20645476 183 17460595805735946077
20645477 70 17467903512745022695
22445834 79 17908998934491924211
22713034 7 17759806235941606533
22721475 48 18341334400977163332
22802520 49 18411697673424495002
23559900 14 18196926670727973826
2748010 2 18338783611252255132
598444 67 18193848033057224967
81228 2 18261655035533780085
8809292 202 18266456516843684430

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.43
2.67
1.09
4.7
0.63
0.12
-3.08
0.74
-0.52
-0.17
-0.44
0
0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.336

>  <PUBCHEM_SHAPE_VOLUME>
173.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
