6366609
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    1.3262    1.1428   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -0.7676    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -0.0070    0.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5650   -0.8817   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    2.0253    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    1.2951    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.1442   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7621    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -0.3384    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -0.8745   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.9312    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.2807   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.3251    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -1.7743   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.2330   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    2.4124    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    2.8784   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    0.6264    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    2.0879    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    0.2246   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -0.8164   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    0.7072   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.3223   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.8893    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -0.6575   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -1.9659   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -2.7463    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -2.2568    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -1.7274    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -0.5038    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    0.8072   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -0.6987   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6366609

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.14
11 0.28
2 -0.56
23 0.15
24 0.15
3 0.56
5 0.28
6 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0061259100000054

>  <PUBCHEM_MMFF94_ENERGY>
28.3071

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.336

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18272373061768883821
12006461 19 16702304563634947871
12119455 92 16081371886414423142
12138202 97 15936704738604927091
12251169 10 11743833668754946157
12616999 72 17603580833566413939
12897270 3 17894631474054155757
12932764 1 18261939826472487647
14128692 85 18272939322963001952
14252887 29 17845930839963991779
15757776 16 18408035208566062310
17834072 8 18201153270555084957
20645477 70 18128524046223528623
20671657 53 18413668002382603949
20711985 344 18057326089462925785
20871999 31 18270688571274376533
21061003 4 13757793655549074926
228727 97 18336558122466026480
23382010 3 17968951923278163684
23402539 116 18336560313463765614
23532345 88 17315063364240966626
2748010 2 17901115427061396162
276578 36 10809340018619160053
4175511 335 17894621539584173887
449060 23 18059586749556421484
7364860 26 17702657911944130945
94968 8 18340764931411248671

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.36
1.76
1.32
4.81
0.42
-0.12
-2.25
3.69
-0.48
-0.6
-0.78
-0.45
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.476

>  <PUBCHEM_SHAPE_VOLUME>
148.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
