521326
 OpenBabel05082101313D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -0.7754    1.5829    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    2.9120    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.8043    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -0.4774    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -0.1426    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -0.9867   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    1.3790    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -0.8707   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    0.0908   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -0.6971   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -2.3063   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    2.0499    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    1.5300   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -3.2716    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    2.0987   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.7961   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -2.8828    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -0.4867    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -1.8908    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.5963    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -0.9560    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.4199    2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -0.5345    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -2.0680   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.5186   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.6693    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.7571    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -0.5466    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.8289   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    0.0370   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.2325   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073   -2.6241   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -2.3544   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.1063   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -1.2010   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    3.1364    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    1.8112    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    1.5701   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    2.1785   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255   -3.3023    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -4.2815   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    1.3416   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    0.9803   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    1.2164   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -1.9842    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -2.7186    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -3.6878    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521326

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
13 0.06
15 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 10 hydrophobe
5 8 9 11 13 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0007F46E00000041

>  <PUBCHEM_MMFF94_ENERGY>
4.3702

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.543

>  <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18055927484870754325
12054548 360 18048600609940151782
12841375 5 17471298825857035947
13135754 10 18128840649442497275
14123250 116 17749399169369320094
14251757 5 18411992363957644019
14251764 30 18194139613860836026
14932701 244 18118702134485610108
15415430 2 18130211662832079177
15664445 248 17391059710052280925
19766037 51 18271243931851644086
20397935 3 18116976966017829058
20429585 67 17757009048222030788
20645476 183 18192716639639271324
21095088 737 17026872828875657172
21591331 117 18119549849060218283
23419403 2 14856713995114176993
23557571 272 18338784732460077096
445580 2 11164901171500064668
4921388 177 18340774754022332812
5283178 26 17202782521229535774
57483677 78 18198608943885109443
576247 118 18269560613919930339

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.12
3.56
2.2
7.11
0.52
0.02
2.23
3.67
-4.88
-0.82
1.27
-0.03
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.207

>  <PUBCHEM_SHAPE_VOLUME>
213.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
