5364495
 OpenBabel05082101313D

 47 46  0  0  0  0  0  0  0  0999 V2000
    6.5032    0.7077    2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -0.6357   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.2207   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728   -1.0802   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -0.7455   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -0.4010   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -1.4116    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    1.1309   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.9900   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    1.7193    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -1.6309    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    0.3109    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441    0.3915    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501   -1.0512    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8493    1.7640   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    1.3097    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3426    1.8327   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -0.9135   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.4534   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.9823    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -2.3145   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -2.1669   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.8703    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -0.9509   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.3425   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -0.7079   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531   -0.7607   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -2.5015    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -1.1697    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    1.5195   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038    1.5045   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.2823   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.1028   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186    2.8132    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    1.4521    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -2.6295    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.5643   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    1.0549    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419   -0.3829   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9878    0.1890    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577   -1.5872    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026    1.9800   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807    2.5411    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878    1.6024    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6371    1.0892   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9205    1.6513    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6117    2.8227   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364495

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
68
23
15
42
41
67
10
34
53
38
109
56
54
60
24
105
44
46
82
33
7
18
3
80
28
64
83
96
35
102
59
72
76
5
65
49
87
4
73
14
92
86
8
81
84
78
63
58
20
45
22
66
79
2
108
40
43
30
17
111
88
55
52
6
32
93
12
94
39
13
69
106
90
61
47
89
101
62
48
26
100
74
36
99
98
16
95
29
71
19
85
21
70
37
77
11
25
75
27
9
50
104
110
57
103
97
31
91
107

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 -0.29
12 0.14
14 -0.29
16 0.45
36 0.15
41 0.15
44 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 17 hydrophobe
4 12 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0051DB0F00000044

>  <PUBCHEM_MMFF94_ENERGY>
4.5863

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
117890 112 18335707147505377606
125118 31 18334580135244261828
12778500 126 17967805047252350712
12838862 33 17895183374080566285
13422730 43 17968096456873635979
13668630 136 9583519811112329821
14123256 34 7997974574051592834
1420 363 9007060145272283679
14251757 52 18408601444538944825
14251764 18 17385446536110414339
14598715 104 18411692189010227777
14729087 3 18335421257961364261
16079462 125 18342458148889197231
18335252 114 16917072175111893512
20281389 69 18187369805357383087
20621476 21 9007054678063999305
21150785 3 13758073013059410136
220451 1 14779555629481307746
23081809 10 16805610325316041262
300161 21 18060421339302070246
312425 54 16371009658676494624
465052 167 11963380861308993050
5283384 27 17989484152013009568
5470011 282 15841550769666666261
59682541 52 17060342885779045894
9995097 26 10303807709351640792

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
24.81
2.02
1.25
17.52
0.48
-0.29
18.42
-1.69
1.32
-0.04
-2.3
0.2
2.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.645

>  <PUBCHEM_SHAPE_VOLUME>
218.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
