448996
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.7053   -1.7571   -1.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829    0.7084    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.7867    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    1.2372    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.3409    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    0.5416   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.1920   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.3200    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    0.9909   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    1.9187   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.8818   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    1.2734    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -1.3573   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.9645    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    2.3125   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    1.1114    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -2.4078    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.8401    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    1.0583   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    0.5516   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.4940   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -0.7957    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    1.4424   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    2.3799   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    2.7133    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    1.4058    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
448996

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
22 0.15
23 0.15
5 0.06
7 0.49
8 -0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 6 hydrophobe
4 2 3 4 5 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>
5

>  <PUBCHEM_CONFORMER_ID>
0006D9E400000060

>  <PUBCHEM_MMFF94_ENERGY>
10.9442

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17185313682376649507
10149128 111 17749392606685743436
10149128 76 18265609888606177977
10857977 72 12829492523631014635
12716758 59 18130786814893090154
12932764 1 18057611060795924130
13549 16 18130234748581904366
13618510 140 18335417903107141989
15775835 57 18335422339692151777
18342897 96 18335700567641561461
19837323 101 18263081183444551554
20645477 56 18058732545223380400
20653085 51 18339933700483376648
20671657 1 18267578005471013123
21524375 3 18337102376500667753
22802520 49 18339937020719813160
449060 62 18263079916856759169

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.13
1.96
1.01
1.23
0.02
-0.12
3.69
-0.84
-0.94
-0.04
0.35
-0.31
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.072

>  <PUBCHEM_SHAPE_VOLUME>
127.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
