101604
  -OEChem-10101915013D

 35 36  0     1  0  0  0  0  0999 V2000
   -2.1149    0.4664    0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -0.5514   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -1.1414   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -0.4076    0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2721    0.2025   -0.9475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8365    0.2933   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.5613    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    1.2588   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -1.5879    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -2.3230   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.4137    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    2.0431   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    1.1647   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -0.3637    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -1.0289    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.0436    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.1173   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -0.2522   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    1.3042   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    1.2091    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    0.0088    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -2.4293    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -0.8333    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -1.9359    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -3.1703   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.6598   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -2.1285   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    2.1510    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    2.5873   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    2.7951    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.4475   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    1.8011   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192   -0.2725    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -1.6536    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   -1.6645    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101604

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 -0.29
12 0.14
13 0.28
14 0.66
15 0.06
2 -0.57
28 0.15
5 0.12
7 0.14
8 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00018CE400000001

> <PUBCHEM_MMFF94_ENERGY>
37.4479

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17773612683145630499
11067466 332 18409449193567788540
11471102 22 18131058321076730784
12202030 40 18267297630032297548
13464513 79 18117856601179498627
15375358 24 18261939809113426133
15635459 17 18409728469880342527
15852999 172 17319816535938704301
16945 1 17988064630946105764
20201158 50 18260264144686586379
20645477 70 18263638632119639375
21452121 71 17317600977528899146
22721475 48 18335423448046635933
2748010 2 18266453205059831247
5337951 7 17775289417129498896
568465 68 18343293782126691808
581208 293 18270953652371279149
81228 2 18189611640705289981

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.43
2.03
1.4
5.5
0.27
0.28
1.61
0.31
-0.39
-0.27
-0.2
0.04
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.018

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$