51468192
  -OEChem-04262405463D

 37 39  0     1  0  0  0  0  0999 V2000
    0.2784    2.2472   -1.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    2.1088    0.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.0386   -0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -0.0793    0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    0.0478    1.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.4943   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8176   -0.5930   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.8519   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -1.0235    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    1.4573   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    0.4255    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    2.8038    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    1.7291    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -1.5632   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -2.3823    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.2802    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -0.1033   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -2.9225   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -3.3313   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -1.0826   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -0.9063    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -1.4972    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    1.7209   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    0.4152    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    2.6803    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    3.5795    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    3.1713    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    2.8012    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.2889   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -0.4222    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -2.7090    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    0.2238   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -3.6623   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -4.3879   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131   -1.5220   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -1.1946    2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254   -2.2591    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
 11 17  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51468192

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.62
11 0.17
13 -0.14
14 -0.15
15 -0.15
16 0.62
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.16
22 -0.15
24 0.37
28 0.15
29 0.15
3 -0.73
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.55
5 -0.62
6 0.44
7 0.03
8 -0.01
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
031157A000000001

> <PUBCHEM_MMFF94_ENERGY>
59.8142

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17761743541513447002
10366900 7 18341897445240803217
10447042 23 18270667758289835935
10493431 412 18197488735527813568
108634 29 17749681803892820971
1100329 8 17908418405190660564
11405975 8 18197499523958036777
114674 6 18261117343861053322
117890 22 18266183833438331423
12363563 72 17386013874998289625
12553582 1 18263947543168146997
12596602 18 17346321556959774115
12633257 1 17906451026383993208
13140716 1 17979919637464426745
13224815 77 18341895164866109879
13544653 18 18409730660186835557
13583140 156 17702928271572041785
14178342 30 18336271137068056037
14223421 5 18338514127671247509
14289901 80 18201993292215232625
14341114 328 17203335541297098473
14787075 74 17845649394888885664
14790565 3 17976261558358778692
14863182 85 18335150829318831358
17492 89 18340767031677143287
19141452 34 18048601421952701893
19438510 23 15695722675792438552
20261772 1 18342455988626259478
20603629 256 18201449029706766226
20645477 70 18335411366314130103
21065198 57 18196091040862300425
21197605 99 18049166862850492291
21315759 227 17677057953198503723
21673915 165 18341609360341000735
221490 88 18267024960055288470
22224240 67 18199460146643205168
22907989 373 12252772355967934953
23557571 272 17676759882114649117
23559900 14 18267013973233682552
33824 294 18410852179179504978
3797600 57 17203611497098551768
392239 28 17916574487697286112
4409770 3 14523080613876634885
463206 1 18194962066460591287
474229 33 18339357586523829616
49207404 50 18410849941569927360
5104073 3 18339922615056878129
5283173 99 18115573848027440149
5486654 36 18051423867873629891
9709674 26 18336264527318531229

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
9.99
3.43
1.14
6.6
0.95
0.04
2.23
2.76
-2.45
-0.26
0.74
-0.13
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.219

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$