53301501
  -OEChem-05072422553D

 37 39  0     0  0  0  0  0  0999 V2000
    3.1337    1.5312    0.4169 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    4.7610   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -1.7320    0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    0.1731    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.4481    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.7719   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -0.1550    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -0.1047    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    2.6907    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -2.1620   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -0.4664    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.0107   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -0.8837   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    3.6150   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -2.8877   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -0.6404    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -2.2531   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.7344    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.2786   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.9201   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -0.2185   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    3.2486    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    2.4707    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -2.6789   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -0.5434    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.2677   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -0.3952    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    3.1016   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    3.9505   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -3.9539   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -2.8258   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.0110    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -0.2100   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    5.3173   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -0.1221   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    0.7901   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234   -0.8070   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  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
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301501

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
19
12
17
11
5
4
22
8
18
20
13
16
10
6
3
14
15
7
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.42
21 0.06
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
4 -0.05
5 -0.14
7 0.04
8 0.05
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 4 5 6 7 rings
6 6 7 10 13 15 17 rings
6 8 11 12 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032D50FD00000001

> <PUBCHEM_MMFF94_ENERGY>
54.604

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 15380782434076621707
11045515 52 18410292480373966861
116883 192 18266457607744570988
12236239 1 17346599681360970194
12553582 1 18271798000303613246
12788726 201 18118399540626807600
13052359 8 17617372888287049244
13134695 92 18410854395103263077
13140716 1 17838047470510688512
13540713 4 17841700826276190466
13544592 145 18186521016598540971
13911987 19 18117301318275145710
14790565 3 18123199158524136832
14866123 147 17689153409578865051
15848702 151 18410572911990031779
17349148 13 16917069975545273775
17357779 13 18338506440033222236
17980427 23 13829832652373376201
1813 80 18201733820524602806
18222031 100 18060419084502255590
18335252 114 18338784638841663741
18785283 64 18047189927662612345
200 152 18130785651025881955
20645477 70 18409447015898433498
20832881 197 18261108518077364571
21049683 271 18189910870897090780
21267235 1 18272378546727580974
21478907 32 18194962941963363544
21641784 216 18189355502067414556
221357 26 18335690616930512693
22289505 5 18335692845506907741
2255824 54 18196655322286913652
23175994 123 18335422361514816685
23526113 38 18114465642615113083
23557571 272 17603861187382256198
23558518 356 17973170535009637144
23559900 14 18337950207593190211
23566358 27 18122907796326183751
283562 15 18265055730767173594
3421961 26 18413387652819011818
474 4 18126000717828680609
621550 5 18040438784956017205
6443956 14 18408605872280773364
7164475 11 18192719951692118020
81228 2 18190461554592868944
8272917 22 18341056331888367341
9709674 26 18191025801668722171
9971528 1 18413101788291019505

> <PUBCHEM_SHAPE_MULTIPOLES>
424.28
9.31
3.77
1.04
8.27
5.13
-0.06
-7.34
0.88
-2.72
0.51
0.77
-0.05
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
914.065

> <PUBCHEM_SHAPE_VOLUME>
236.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$