8209
 OpenBabel05082101303D

 45 44  0  0  0  0  0  0  0  0999 V2000
    4.6652    1.6548   -1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -2.5004   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -1.6065   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -1.7510   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -2.2991    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.1014    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -1.3457    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -0.3473   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.1700   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    0.3642    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    0.8692    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    1.0583    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528    1.9914   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    2.1857   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313    2.9978    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -3.3225    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -2.9575   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -0.7908   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -1.1569    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -2.4529   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.9845   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -2.7787   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -3.0984    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.3794    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -1.8691    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -1.9074    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.9561    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.3700   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -1.0363   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    0.3780   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.5653   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -0.3706    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538    1.0976    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789    0.3615    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    1.2998    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.4604    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    0.3072    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    2.5074   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751    1.5686   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    2.6234   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557    2.9690    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    2.5177    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234    3.4614    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1379    3.7912   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    2.3930   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  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  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  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 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8209

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
14 0.28
45 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000201100000051

>  <PUBCHEM_MMFF94_ENERGY>
6.7364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18131636711653807450
12107183 9 18189601762285661178
12596602 18 17096081519081250203
13740256 8 8142089770992008186
14123255 352 18412543219235706595
14123256 34 11097852952485744272
14251710 61 8646480830508678291
14251732 14 8213863738727960106
14251764 30 11599424971763510901
14251764 38 18196091036693836353
14251764 75 18269844125391738617
14429114 114 17833271200648391652
17834072 32 18410575089047814501
193927 3 11674868979551680330
20621476 21 11887085771027859941
21054139 6 11527957763998636292
21302155 148 18334581277747923124
21315759 227 9006791877267339208
21388113 180 18190452758563293421
21401589 2 18335991887527334091
23403322 49 9223239545867542427
270888 7 18412259515334616545
2748736 6 18337662023936169893
2838139 119 18271515481258972090
2916195 48 18337391535817403785
3057174 1 17203332190949087822
59682541 52 16414921833586144748
8217 86 9294998107128639306

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
15.12
3.47
1.04
1.73
0.73
0.03
17.38
-0.98
2.67
0.58
-0.82
0.04
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.653

>  <PUBCHEM_SHAPE_VOLUME>
195.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
