52643217
  -OEChem-04262411113D

 32 35  0     0  0  0  0  0  0999 V2000
   -2.2081    1.5517    0.7668 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.2468    1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -2.4506    1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.1156   -0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    4.7393    0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -0.3754    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    0.6093   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.6338    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    1.9383   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.2880   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -1.9768   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -1.5653    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.0450    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -0.5843   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.2458   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    2.2597   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -0.9977   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981   -0.5381    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -1.8417   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -1.7829   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -2.4280   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    3.6287    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    2.7359   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    1.0271   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -2.9693   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -2.0051    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -1.4743    3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -1.2304   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -0.0403    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -2.3545   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525   -2.2517    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -3.3958   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 23  1  0  0  0  0
 10 17  2  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52643217

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.15
11 -0.15
12 0.56
13 0.04
14 0.23
15 0.33
16 0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.49
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.56
6 0.08
7 0.03
8 0.08
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 13 14 15 rings
5 2 3 6 8 12 rings
6 13 14 18 19 20 21 rings
6 6 7 8 10 11 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0323459100000001

> <PUBCHEM_MMFF94_ENERGY>
57.3611

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.825

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17896294996424405908
11582403 64 13986076660731738678
12403259 327 15123516929834753399
12553582 1 18411135831583490903
12633257 1 14476965596799795567
12788726 201 18191311463979628857
13009979 54 17898840263079957626
13140716 1 18338224960613760153
13583140 156 14117796882534589245
14787075 74 18262806297449027836
15664445 248 18340486780449308484
16752209 62 17906725912923641301
17349148 13 17458909228704627266
17818456 19 17845671308639977873
20291156 8 18412267237595975127
20442098 301 18201717400954560527
20645477 70 18051684740504222943
21421861 104 18266737068550282353
21634736 98 18262533502468872798
21731516 1 18336257955580848290
2255824 54 17978508959851386173
22907989 373 18192154785034951725
23184049 29 18339069389844348292
23419403 2 14721466209239248112
23559900 14 17988365983184326471
23598288 3 17828211990806960392
238 59 17899704745132158953
314173 41 18339367473633451751
34934 24 18412263951735373973
352729 6 17545041507158791221
5845 1 13843696295487938621
7097593 13 18269840964190098833
7364860 26 18055074530046213141
90525 40 17615414662267374480
9981440 41 16687384487046504713

> <PUBCHEM_SHAPE_MULTIPOLES>
434.9
6.65
3.99
1.52
4.19
4.82
-0.51
-5.58
1.32
0.14
-0.21
-1.14
-0.96
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.798

> <PUBCHEM_SHAPE_VOLUME>
234.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$