60133451
  -OEChem-04252404333D

 40 43  0     0  0  0  0  0  0999 V2000
   -1.4165    1.8555   -0.4098 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0913    0.5933   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    0.3639    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -0.3971   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    0.4863    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092   -0.0342   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.0154   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -0.2153   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -0.0909    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.2607    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    2.2298   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    1.2986   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.7295    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.8570    2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    2.9103   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -1.0187   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.5667   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -0.3216    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -2.6946    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -2.3400    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -0.7922   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -0.6699   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.0792   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.3564    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    3.2696   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    1.6149   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -2.0501    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    1.7922    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.0602    2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.0064    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    3.0243    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    2.6656   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    3.8704   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -0.7642   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -0.6681   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -0.2318    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -3.7235    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -3.0925    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.0634   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108   -0.8456   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
60133451

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.21
10 -0.15
11 0.21
12 -0.15
13 -0.15
14 0.14
15 0.49
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.36
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
5 -0.14
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0395904B00000002

> <PUBCHEM_MMFF94_ENERGY>
85.5725

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17626085801211088120
11543360 7 18334022700619289532
11582403 64 15969818623125688289
11796584 16 18267864991561281582
12236239 1 17240761753043933277
12553582 1 18260826051163661851
12623949 98 17342102842213000047
12633257 1 16629969952838826567
12714826 92 18343866623321327499
12788726 201 18113897130911119473
13140716 1 18263926721488345595
13544653 18 17561367287682651292
13583140 156 18128230356428484346
14251757 5 18040721415194891259
14251764 30 17970645188629416595
14386348 63 17917712409259813622
14790565 3 17906454321052151245
14910302 57 18265614278273706206
15961568 22 18116429426998630956
16752209 62 18042384925159052143
17349148 13 16515396362032321352
17357779 13 18200017551862152911
17804303 29 18340766031091525563
1813 80 18340495567920364337
19141452 34 17917150615164596967
19862831 5 17095238146244025278
200 152 17240484706241723804
20600515 1 18265310898515918761
20691752 17 16805599304572560180
20871999 31 18334577940578932783
21033648 29 17560787823469226970
21033650 10 17824845347076142076
21065201 7 18338511946318373930
21634736 98 17895759632997914253
23175994 123 17489869336484155937
23402539 116 18261106353144477652
23419403 2 17846206817092627897
23557571 272 18412257359324513088
23559900 14 18411412938467711252
335352 9 18335980939872000159
3633792 109 12966575167149297705
474 4 16153434930654904244
4921388 177 18340211803757798417
57527295 17 17272554037620248061
602551 16 18409725171107932978
77492 1 17240475875699454921
7970288 3 18118121596494237115

> <PUBCHEM_SHAPE_MULTIPOLES>
447.77
9.35
2.35
1.58
5.53
0.31
0.73
-4.47
-2.46
-3.29
-0.28
1.38
0.29
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.401

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$