146152578
  -OEChem-06142410143D

 42 44  0     0  0  0  0  0  0999 V2000
   -6.1776   -1.2783    0.5805 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   -1.4117    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.5139    1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -1.8154    0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.2540   -0.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.3878   -0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.7255   -0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -0.4051    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    0.5731    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -0.0551   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.7739    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673   -0.3410    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    1.2879   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.8534   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.0214   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    0.1114   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -1.1866   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -0.2201   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -2.3037   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -0.0157   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8205    0.2392   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    1.1388   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789    0.9847    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5687   -0.2816    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.0753    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.9326    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    1.0003   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -0.6249   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    2.3153   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    2.4680    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562   -1.3966    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514    0.2423    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    1.1809   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    1.7547   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.2152   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -2.3954    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -2.1580   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -3.2478   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601    0.4704   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616    2.0573   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0230    1.7630   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5308   -0.6689    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  3  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152578

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.09
11 0.3
12 0.2
13 0.57
14 0.24
15 -0.2
16 0.05
17 -0.04
18 0.48
19 0.18
2 -0.28
20 0.04
21 -0.18
22 -0.15
23 -0.15
24 -0.11
3 -0.57
33 0.37
39 0.18
4 -0.21
40 0.15
41 0.15
42 0.15
5 -0.21
6 -0.73
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 21 hydrophobe
1 3 acceptor
1 6 donor
5 1 20 22 23 24 rings
5 2 7 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61C8200000001

> <PUBCHEM_MMFF94_ENERGY>
17.5226

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18113900463863782428
10674148 151 18409445891334108936
12516196 113 18060416919817340592
12788726 201 17988079981043138832
12838862 33 18340469120023387018
13402501 40 18410855451950223158
13685833 64 18407759235526886392
13914758 101 14836133130143466043
14123256 10 10809343338918919725
14251764 18 18409726257481275787
14617045 38 18408603652178566914
15131766 46 14187568708268774698
15183329 4 18412542090091883289
15461852 350 16056873655014438813
15849732 13 17489586770522331645
18006028 8 17703789215188837768
1813 80 16950279611612491565
18608769 82 18260831526872502283
19141452 34 18411695526152116575
21150785 3 15863788400712105184
21267235 1 18412547609119550940
21279426 13 18196089933277339341
21521721 280 18131064988010699664
21774942 28 16701186253874860105
21792961 116 18339072688975071060
22224240 67 16200426975521093734
23035841 295 18409163308387593578
23559900 14 18199740509028525848
3004659 81 18334855034921447920
335352 9 18412542132476930327
350125 39 18409448055902900853
4017518 198 16702306758817021710
4073 2 18114465681343970546
4325135 7 8358258142458897497
5207 217 8286200556705091817
59755656 215 18411700955185801559
6081469 158 13901912189520466818
6371380 46 18341888610492763529

> <PUBCHEM_SHAPE_MULTIPOLES>
466.1
23.39
1.74
0.9
13.66
0.38
-0.05
0.33
-1.21
-0.58
-0.1
0.21
-0.13
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.629

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
