7720
 OpenBabel05082101303D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -1.8177   -1.8255   -0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    0.0756    0.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5917   -0.3859    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    0.7614    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    1.0824   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.1563    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    0.2947    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    1.5811   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -0.4276   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.5839    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.1086    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -0.9143   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    1.2847    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.4940   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894    0.6526   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.9677   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.8884    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.8644    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    1.1707    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.3627    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    0.7825   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    2.3748   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    1.9889    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.6050   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.4023   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.1667   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -1.2801   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7720

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 8 hydrophobe
1 9 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00001E2800000012

>  <PUBCHEM_MMFF94_ENERGY>
6.5795

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18410852118801932951
12716758 59 18412260610345276008
12897270 3 18262232343282738370
12932741 1 18131346427730885968
12932764 1 18410016550379182394
13380535 21 18188780430982741931
20279233 1 18060135432103193482
20653085 51 18334301945954455880
21040471 1 18191010236390236537
23552423 10 18188208809680026488
3248919 1 17418095408219970520
6333449 129 18410569583126620269
8030462 33 17749382698217225746

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.08
1.56
0.94
3.29
0.26
0.08
-0.7
1.06
-1.56
0.22
0.24
0.09
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.047

>  <PUBCHEM_SHAPE_VOLUME>
117.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
