56455962
  -OEChem-04252402233D

 40 42  0     1  0  0  0  0  0999 V2000
    3.0082    1.5973    0.0306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569    0.5118   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795    0.0602    0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.9332   -0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5490   -1.5010    0.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    0.5316    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.7878   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    0.2493   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.2021   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    0.8406    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.8329   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475   -0.2122    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    0.4925   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203   -1.5324    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.4547   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    0.2774   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    1.0583   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.2227   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.2981   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.9831   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    0.3325    0.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3155    1.6696    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3540    1.4332    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327   -0.6905    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    1.8860    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -2.8678   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    1.5347   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -2.3431    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -1.5045   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    1.8756   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.2114    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    2.2807   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -1.7912    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478    0.0239    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355    2.4248    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9056    1.5945    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9694    2.0436    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4461    1.4655    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    1.9000    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789    1.9867   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 24  3  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56455962

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
25
15
6
17
28
22
20
7
16
10
21
5
8
12
27
4
19
3
13
18
23
9
14
11
2
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.15
11 -0.15
12 0.08
13 -0.11
14 -0.15
15 -0.18
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.48
23 0.28
24 0.36
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.56
6 0.04
7 0.23
8 0.33
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 6 7 8 rings
6 6 7 10 11 12 14 rings
6 9 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
035D731A00000001

> <PUBCHEM_MMFF94_ENERGY>
75.5182

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187363246789276456
100830 39 18341051796989348937
10299344 5 18413108364117817695
106641 1 18335702766685909449
11181472 205 16056614101212937058
11315181 36 18342457037626745761
11524674 6 17203326732747124927
12166972 35 18187368731225948933
12516196 113 18341609309397479108
13073987 5 18115583738861822868
13533116 47 17203326655374331502
13685833 64 18261111859266222526
13885169 127 18410857651284130443
14170010 4 18335419076276577772
14251764 18 18342458144936958975
14251764 46 16081087082674371587
14341114 176 18408323272202076772
14849402 71 18271809063654447993
14933364 13 18410292497348081804
15183329 4 18411129217059204055
15247644 1 15430036565544464601
15461852 350 16128646458598514261
16120349 18 18335980969515271508
17093844 174 18113618955392789013
18335252 98 18408042917995597818
18608769 82 18186522133237212651
21095123 145 16487253314232230687
21130935 74 18341052922064896147
21150785 3 11314312754447387857
21267235 1 18335423452025118324
21315759 40 13839984400341123424
220451 1 17132105832254648870
22224240 67 17603866710699941442
23035841 295 16153430545329725857
232437 2 18408886231252003506
23559900 14 18337945783423648632
23569943 247 16953648352147616474
33684 2 7997974570268153085
34797466 226 17917714600473785228
3545911 37 18409445882137538308
4073 2 18113621235498229690
4339292 15 16056304134520450727
4625314 4 7997967972887338729
5283156 175 12468351354177763912
59682541 35 18334015029280236889
6081469 158 12823304485644395304
67123 10 18412544331901183587
9663363 56 15719386256853624821

> <PUBCHEM_SHAPE_MULTIPOLES>
476.06
27.27
1.65
0.78
7.63
0.05
0.02
-0.33
6.36
-0.36
0.1
0.74
-0.15
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1013.334

> <PUBCHEM_SHAPE_VOLUME>
266.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$