69593164
  -OEChem-04182406273D

 50 51  0     0  0  0  0  0  0999 V2000
   -2.0717   -3.0334   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    1.0715    0.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -1.5901   -0.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    0.5918    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    0.2771   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.5797   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    0.0841    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    0.1985    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416    0.5962    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    0.6590   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313    0.0798   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -1.1910    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.3957   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    0.7988    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -0.4397   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8644    0.2384   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -0.3930    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    1.8256   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    1.8952    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -2.0053    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436    0.5155   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228   -0.3629    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    0.0678    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.6655    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    0.8404   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -0.7846   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    1.5684   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.0741   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -0.9279    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    0.7226    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    1.6624    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169    0.0363    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151    1.0908   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -0.5741   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -1.1511    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.7031    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.3555   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101    0.8159   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307   -0.8222   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -1.4134    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558    0.2462    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    2.6955    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    2.8350    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -2.2584   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7361   -0.0742    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9127    0.2542   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168    1.5746   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1273    0.6518   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -0.7061    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.0159   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 20  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69593164

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.14
12 0.12
13 0.12
14 0.18
15 -0.15
18 -0.15
19 -0.15
2 -0.63
20 0.57
3 -0.55
37 0.15
4 0.06
42 0.15
43 0.15
44 0.37
6 0.14
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 22 hydrophobe
1 3 donor
4 4 5 9 16 hydrophobe
4 6 7 11 17 hydrophobe
6 10 13 14 15 18 19 rings
7 2 3 8 12 13 14 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0425E84C00000001

> <PUBCHEM_MMFF94_ENERGY>
46.704

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.683

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 15554441903833221512
10670039 82 17603860071382648317
10674148 151 14706926246732106452
11315181 36 18341058492605252632
11796584 16 17313111869015151266
12011746 2 18410579482978849349
12236239 1 17967540107836236996
12838862 33 18337096917908457986
13968360 50 18410009897691839711
14123256 10 18060419110661929733
14251764 18 18202286896786151032
14251764 46 18410855451538246700
15048467 5 14056720158410371005
15131766 46 16591426646005302268
15142383 8 17385443220179325724
15461852 350 17131835395623405108
15849732 13 17313106353807624838
18335252 98 12463573980297453780
21150785 3 15195564602598129198
21344244 246 18272654502761169423
21403212 168 18186516584012826450
21521239 73 17846219938913984527
21792934 111 18408877448413551208
21792965 68 16515966953202678101
22224240 67 17203607082510253964
23402539 116 18272654545525757781
23559900 14 18200591535238930864
23622692 88 18334859420193443468
2838139 119 17894629262774025805
28498 318 17313101926392544722
3009799 131 18342457040882658317
335352 9 18410857676748213212
34797466 226 11963396233313735754
4325135 7 12823293507096063192
5104073 3 18198919191522969960
5207 217 11743838058644026176
559249 180 18334860549395841866
59682541 35 11599997765043047758
59755656 520 18113330943032976255

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
20.97
1.78
1.05
9.84
0.96
-0.09
-1.31
2.86
-0.76
-0.05
-0.63
0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.119

> <PUBCHEM_SHAPE_VOLUME>
252.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$