518573
  -OEChem-10091916193D

 54 54  0     1  0  0  0  0  0999 V2000
    5.3786    0.7343   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103    2.6811   -0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.6653    0.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0380   -1.2446   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -0.4490    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -0.9471   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.4317   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -0.1660    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -0.7264   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    0.0103    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111   -0.7199    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -0.5650   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    0.2222    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018    0.6924   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -0.3292   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3216    0.4366    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.4523   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6326   -0.0677   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8193    0.7770    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1202    0.3056   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705   -0.7070    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138   -1.2117   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -2.2956    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.6093    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -0.4956    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -2.0077    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -0.8850   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433   -2.4638    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.4682   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    0.8912    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.2172    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.7876    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -0.6762   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    1.0684    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.0260    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -0.6981    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6903   -1.2587   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.6171    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -0.5364   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    1.2784    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832    0.1754    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292    1.2519    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.6750   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -1.3848    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -0.2959   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3770    0.3682    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981    1.4991    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5649   -0.0324   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7883   -1.1160   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6552    1.8285   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9067    0.7253    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3310   -0.7347   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9551    0.9218   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  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 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
518573

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
17 0.66
2 -0.57
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
6 1 3 7 11 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0007E9AD00000001

> <PUBCHEM_MMFF94_ENERGY>
8.7367

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18060699489931590319
11315181 36 18272092700328192467
11638347 137 16153420632735156738
13533116 47 17168133500419985250
13617811 41 15698006240878613744
14123256 10 16702302343031314787
14251764 18 17704357658716205939
14251764 46 17561081398049460911
14428016 248 18131638877172139897
15461852 350 17561079242392668711
15510794 2 18259708904711651971
155225 1 18408604790672051980
15690457 1 8574711291400434673
15840311 113 18335423486944188676
16120349 18 18411980277740487396
20157964 124 18411983555797598846
20281389 69 18259983764942334508
20771845 171 17274834545316782012
20812841 46 18113335315077269496
21095086 128 10015862077364254573
21150785 3 17847062181747314011
21362267 2 18335407007366605981
21362267 313 18191863432287081115
21792934 111 17167863071608536429
22224240 67 17749108894158036131
232437 2 18272932718316176583
23521765 1 18342175553622432499
246663 6 13183020722719959203
249057 3 15482663598733623971
335352 9 17774999099469091215
33684 2 18202562861457003323
4325135 7 18202565076926749252
59521099 67 17561365085604840712
59521506 201 17485075630268481152
59682541 35 17603309254721529779
67123 10 18410855465457201375
8209 1 18273495659273351435

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
38.7
1.41
0.68
67.3
0.73
-0.01
9.66
3.35
-3.82
0.09
0.16
-0.02
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.174

> <PUBCHEM_SHAPE_VOLUME>
247.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$