69123240
  -OEChem-04252404563D

 28 28  0     0  0  0  0  0  0999 V2000
   -0.9831    0.1554    1.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -2.0271   -0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -0.0176   -1.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.0328    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -0.1445   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.2238    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    0.3613   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.0313   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266   -0.1740   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -0.8762    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.9449    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    1.4613    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    1.5300   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    0.4540   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -0.9027    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    0.8772    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -1.0534   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    0.7020   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425    0.7400    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4592   -0.2558   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -1.0298    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.9053    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.3750    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    2.5020   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    0.0419    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -0.0978   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    1.4903   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -2.7825    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69123240

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.14
2 -0.53
22 0.15
23 0.15
24 0.15
28 0.45
3 -0.57
4 0.06
6 0.08
7 -0.14
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
1 9 hydrophobe
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041EBCA800000001

> <PUBCHEM_MMFF94_ENERGY>
30.4717

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16298933257092945885
11471102 20 18408041818705327720
12236239 1 17775289365294459881
12616999 72 18335141994634497654
12730499 353 18114471144499938987
13581323 91 16200432451008387641
13675066 3 12751237026156258835
14115302 16 17060057098575847165
14251717 144 18410573976609281714
14576447 43 18272929453070049158
14911166 2 18409738382754181716
14993402 34 18060423525097051676
15242433 33 18343019999689842927
15477762 27 18411982451257449434
16945 1 18410301328497103288
17834072 33 18341048609975045119
19422 9 18201160962176529315
200 152 18272088296995001913
20279233 1 17385729097022637795
20645477 70 18336264552709014019
21119208 17 18131071553860407325
21637258 2 16271933649803747852
22289505 5 18261103054641749669
22485316 2 18343579664077490287
23402539 116 16298383612531416818
23402655 69 18408882923789393685
23557571 272 17022897930457295029
2748010 2 17977682127687300448
3060560 45 18412266155543850158
4047638 21 16443066110142377408
4072396 5 18261381270502764384
42 15 11743843573192084745
465052 167 17917715738371158311
4990 188 17967249793452938379
522135 26 18412823586258372473
5281201 14 18113335284891010725
58051976 100 18271803583829299615
77779 3 18409448094583622865
8272917 22 18271250417843189215

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
9.53
1.32
0.87
10.84
0.18
-0.05
0.68
-1.89
-1.58
0.06
0.2
-0.03
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.719

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$