146152910
  -OEChem-06142410163D

 56 57  0     1  0  0  0  0  0999 V2000
   -4.5092   -1.3434   -0.7547 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -2.7211   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791   -0.6408   -1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    2.1830    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   -0.4108    0.0874 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.2192    0.2972    0.5945 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205   -0.2424   -2.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    0.6212   -2.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    1.5644    0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9653    0.8682    1.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5593    0.5416   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.2054    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795   -1.1734    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    2.5359    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566   -1.2125    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    3.2610   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    1.0129    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.0711   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    0.9167   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    0.1757   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0656   -1.9772   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    0.2496    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -0.9094   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965   -0.2443    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -1.2141    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822   -2.0039    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.1573   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    1.6168    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    1.0434   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -0.0332   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.2820    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -0.7713    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -1.7883    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -1.8400    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    3.2810    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053    2.0335    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -0.6489    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283   -1.6808    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    2.6193   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    3.6677   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782    4.1011    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    1.8211   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    1.2744    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.1587   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -0.7204    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222   -3.0313   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8897   -1.9365    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248   -1.5641   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    0.7709    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0675    0.3328    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156    0.7873   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -1.7036   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.4158    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    0.5609    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    0.2229   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963   -2.7046    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  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 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  3  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152910

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
107
78
83
23
56
41
116
91
117
66
98
46
112
27
33
55
49
63
19
72
87
9
105
106
101
100
58
45
13
61
34
30
60
64
88
114
18
50
110
1
44
73
57
86
115
84
15
4
54
36
75
109
43
14
48
47
93
39
81
42
70
85
74
26
97
29
38
16
89
24
90
102
71
76
7
8
103
95
82
108
96
94
77
65
6
22
59
62
79
40
111
37
67
69
99
68
113
92
32
51
52
104
5
53
31
28
3
25
11
20
80
35
12
21
17
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.33
10 0.3
11 0.36
13 0.36
15 0.11
17 0.57
18 0.23
19 0.09
2 -0.65
20 0.06
23 0.09
24 0.2
25 -0.2
26 -0.18
3 -0.65
37 0.37
4 -0.57
5 -0.85
56 0.18
6 -0.73
7 -0.21
8 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
3 15 21 22 hydrophobe
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B61DCE00000002

> <PUBCHEM_MMFF94_ENERGY>
33.9319

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11167943571470842927
10554248 39 16805614651070327526
10577160 183 17605821543653182896
10591671 39 12829493666419291505
106641 1 12391510923620060439
10670039 82 14779535765020018662
11524674 6 16200439070133188551
11809386 21 18409167705510997355
12616971 3 17386300796468343760
12760667 363 17632301194333752431
13782708 43 18271811245602562353
13914758 101 17095799936914940430
13941219 33 15626230104500273477
14068700 675 18341053003246950161
14341114 328 11240001131523598468
14347332 77 18411139134323690149
146900 427 13326847830470834478
15119646 104 18333732395116465722
15183329 4 18335430075017669454
15188451 53 18409724046475250714
15461852 350 18411985741946053892
17857418 61 18413390947365038730
19784866 240 17631749247733381749
21033648 29 12540988464195798908
23081809 10 18041287591217105268
23198884 109 16660363705742071407
23522609 53 18120406282619130989
23559900 14 18189612924451839473
2838139 119 14707200028725610087
3004659 81 18200605790646485500
394071 54 14405180682346714970
4015057 19 17458354052362709256
4098825 35 16950556662804593615
437815 12 17489314096593220625
5085150 59 18272083864610455670
5104073 3 15912777068595000306
5283156 175 18187081749884256570
59755656 215 17917160428826907583
59755656 520 17022912233273611657

> <PUBCHEM_SHAPE_MULTIPOLES>
501.39
21.37
2.54
1.81
26.05
0.89
-0.62
-13.97
0.6
-3.11
0.37
2.34
-0.28
-2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.287

> <PUBCHEM_SHAPE_VOLUME>
302

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
