95596
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
    3.4899   -2.1666   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.1186    0.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1154   -0.2154    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    1.3878   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -0.3498    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    0.6957   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    1.4808   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    0.3194    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    0.8054   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.0546   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    0.3752    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.5950    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099   -0.2902   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8677   -0.0054   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -1.6959   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    0.5828    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.1399    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273    1.4469   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    2.2836   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.3043    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.3425    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    2.2332   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    1.1654    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591   -0.5674    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    0.5150   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.8333   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.1617   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.8722   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.6720    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.9717    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    1.6012    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.6829    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263    1.0204    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238   -0.1363   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -1.8387   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.9855   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -2.3920    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  6  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95596

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.45
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
2 0.06
22 0.15
28 0.06
31 0.15
4 0.14
5 0.14
6 -0.28
7 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 13 14 15 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001756C0000002E

>  <PUBCHEM_MMFF94_ENERGY>
24.9637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 8142091961219451395
11401426 45 18040992964549237865
11471102 20 17603867831654834764
11858739 19 18271525308650502303
13167823 11 18408323319926628235
13533116 47 17704072850708171511
13583140 156 17561070389658131585
14123238 8 13614521870348931585
14251717 144 18259704510099699547
14252887 29 18408887317588390808
15477762 27 18409452466654627980
15848700 24 18186523185403719828
17834072 32 7996877270839516695
17834072 33 18339081591693429597
17834072 8 17895184499108309253
18186145 218 17313099791656687481
18915474 69 18411419552922893455
19422 9 18343028765496424473
200 152 18259980492288226113
20279233 1 17022624190732644833
20645477 70 18186523228205459253
20671657 53 17749105578131923597
21652331 79 8646770006530594847
22224240 67 18270951445501699520
22485316 2 18273495680436704663
22646028 28 18411699898391621063
22854114 59 13039191411761910281
23402539 116 18187075165678260125
23402655 69 17967811643926562341
23557571 272 18261385620482156772
23559900 14 18270677692127555489
2871803 45 17676486120677291577
29717793 49 18410571778245279573
300161 21 18411131472418408733
3060560 45 17822009809076660858
4047638 21 8286197249543220692
42 15 17846781784606895613
4463277 69 18201162031507588686
4990 188 18041000639529026307
5374978 207 16487256560573222497
581208 293 18334015007979486288
633830 44 17458347463771587725
9971528 1 18335423452215197716

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
10.77
1.52
1
11.24
0.49
0.1
2.49
-0.29
-0.75
-0.46
-0.51
0.01
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.745

>  <PUBCHEM_SHAPE_VOLUME>
179

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
