69761840
  -OEChem-05072423473D

 59 61  0     1  0  0  0  0  0999 V2000
   -0.8772   -2.4890   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -1.3131    0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.2345   -1.5614 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    0.8331   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.2744    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -0.0829    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    2.9867   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    0.9273   -1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    0.2458    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    4.3664    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.7375   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.2607    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -1.7473    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -1.5698   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.0928    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -2.6376    0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2970    5.0665   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -2.1393   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -4.0769    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -0.6711    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -5.1309    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    0.1288    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    0.7528    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.8190   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.5411   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    1.5687    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985    1.1616   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636    2.1767    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9219    1.9727   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.8925    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    2.2463    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    3.1046   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    2.3913   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    1.6044   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -0.0473   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.3101   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    0.8412    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954   -0.7817    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428    0.2245    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    4.9881    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    4.2663    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -0.6356   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.2360    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -2.0669   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -1.2199    2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -2.6533    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    6.0502    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    5.2099   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    4.4852   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -4.2691   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.1251    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -6.1331    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -5.0149    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786    0.2703    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -1.4126   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    1.7351    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5790    1.0177   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    2.8063    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427    2.4434   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 51  1  0  0  0  0
  3 24  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 17  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  2  0  0  0  0
 12 43  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69761840

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.34
18 0.57
19 -0.29
2 -0.55
20 0.12
21 -0.3
22 -0.15
24 0.16
25 0.31
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.62
4 0.14
42 0.15
43 0.15
44 0.15
45 0.15
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 17 hydrophobe
1 2 donor
1 21 hydrophobe
1 3 acceptor
3 4 8 9 hydrophobe
4 4 5 7 10 hydrophobe
6 23 25 26 27 28 29 rings
6 3 20 22 23 24 25 rings
6 6 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04287B3000000001

> <PUBCHEM_MMFF94_ENERGY>
84.021

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14996561725307620191
10439779 11 17979623860780098416
10937287 8 18338515377564720426
11070050 100 16588015836339684528
12107183 9 18262784264678243346
13590594 115 17617659856479900802
13885169 86 18412266168323471057
13944108 23 18192431874649748293
13955234 65 18044658594530458611
14117953 113 18412546483912401444
14251764 38 17907578374254366828
14251764 75 18411703192504878193
14528608 73 17845926326475706875
14790565 3 18411138073577485849
14840074 17 18335422348741081253
15001296 14 18337668723605331273
15131766 46 18339348692221858845
15142526 21 18408322215751203595
15183329 4 15267062510963334451
15188451 53 12540704730097821643
15320291 9 17691121956237010637
16087824 20 18409730630539406408
16992828 155 15534740141565371488
18335252 114 18338230475488788444
1979834 28 17822584797965896439
20238998 120 17040919239754843939
20715895 44 18342738555215753424
21585483 110 18334569127786869157
21716022 299 14978291093122525294
22122407 14 18408892819436657897
23845131 108 18333171669771981171
245318 6 18116164435483617917
25222932 49 10665222666460302584
2748736 6 18411695499923480616
2838139 119 18413102879217688558
3472631 163 18343019995305068727
34797466 226 15051150369071764499
38570 142 18342184327581657783
394071 54 18339369578326195329
4066623 53 17983876497109505220
4144715 1 17975418224988175698
474 4 18411979144264805803
5109719 28 18337685165435732321
59682541 52 16773804645459339806

> <PUBCHEM_SHAPE_MULTIPOLES>
580.98
16.81
5.65
1.38
16.43
0.27
0.11
16.42
0.45
-5.2
-0.75
0.47
-0.13
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1233.186

> <PUBCHEM_SHAPE_VOLUME>
323.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$