7770
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.7824    0.7149    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    2.2755   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    0.1831    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -0.7936   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.9102   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    0.5533   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    1.1983    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -1.8289   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -1.3924    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -0.3484    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.7337    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.2416   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -1.3078   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.5408   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -1.0411   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.1859   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.8749   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -2.5129   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -2.4212    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -1.3501    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -1.3531    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -2.4308    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.7863    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7770

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.28
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00001E5A0000003D

>  <PUBCHEM_MMFF94_ENERGY>
10.9246

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
20645477 70 17837773688195458079
20653085 51 11097847467384933553
20871998 184 18130785603517335406
23552333 60 17843695592764309291
23552423 10 18261964032196095660
29004967 10 18194682789905242785

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.09
2.08
0.84
0.17
0.44
0.01
-3.11
0.03
-0.6
-0.05
0.18
-0.07
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.22

>  <PUBCHEM_SHAPE_VOLUME>
112.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
