578423
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
    1.5240   -0.9723    0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.0362   -1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.5610   -0.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2490   -1.6009    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    0.6259    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -1.1912   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    1.6950    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    1.1327   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.1763   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -2.7475   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -2.1331    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    2.1188   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.4278   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.0545   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    1.3622    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    2.8572    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -0.1621   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    1.0627    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    0.2714    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -1.8119    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -1.8389   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    2.2816   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    2.3828    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.5478   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.4568   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.4083   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -3.3091   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -2.6690    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -1.3571    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -2.8485    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    2.6019    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855    1.6448   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    2.8917   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    1.5177   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    1.5378    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    0.8620    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    0.9586   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    3.0543    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    3.3812   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    3.2783    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  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
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
578423

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
14 0.06
2 -0.57
24 0.15
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0008D3770000004D

>  <PUBCHEM_MMFF94_ENERGY>
42.2439

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11715629 250 18335136454132032213
12006461 19 9007063473719087252
122479 349 18263361550588744432
12892183 10 12324247178018234444
13544592 271 18198345263243041672
13571099 52 18114180813385027191
14123255 52 18409726248991918797
14250199 8 18129389210849262165
14251731 5 8935010286555313020
15775835 57 18260833652669940509
16945 1 18197789794985467323
17134986 127 18339923701715011623
17834072 32 18336832017058516676
17980427 23 17835200546869228419
18186145 218 18342751688471194892
19765921 60 18335697243626966609
20559304 39 17903071140688810763
20671657 1 18192149283244797499
20820808 20 18340764853953975553
21041028 32 16897399428655547634
21524375 3 18334857212390466218
22854114 111 18115871802360615529
23402539 116 18124022692257652214
23557571 272 18052272965818051862
23559900 14 18202283581308690806
25 1 18263935353481222775
2748010 2 18266481925711997574
305870 269 18113611266377709162
353137 74 18412544314600008249
4028521 119 18342742965661992940
474 4 18410292484437027184
5262128 65 17487638337302547868
526903 126 18412826919105989297
5939293 188 17617369580993452325
7364860 26 18195806263018588422
7832392 63 17551806814957036464
81228 2 17681018462189403811
83771 10 9727638314860856876
84936 182 18341609278910897096
9981440 41 18267295624852257002

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.4
3.08
1.12
0.38
0.02
0.16
6.6
-0.96
0.81
0.3
0.26
-0.58
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.462

>  <PUBCHEM_SHAPE_VOLUME>
188.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
