56623402
  -OEChem-04252402103D

 34 35  0     1  0  0  0  0  0999 V2000
    0.6465   -2.3296   -0.0558 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    0.0988   -0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    1.6856    1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    0.4210   -2.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.1625   -1.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.2880   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.0923   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7284   -1.3048    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -0.8866   -0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2566    1.2485    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.3533    0.0668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7526    0.7787    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -1.2591    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -2.0330    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    0.0948   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    2.5795    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    1.0418    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -0.9255   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.3135    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.9788    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -2.2684    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.7572    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -0.7395    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -2.9684    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -2.3387   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -1.4910    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    3.4034    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    2.7680   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    2.6785   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    0.2253    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    1.9267    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.9817    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.7113   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.4273   -3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56623402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.45
11 0.31
12 0.58
15 0.66
2 -0.66
3 -0.57
33 0.4
34 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.36
8 0.23
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 10 16 17 hydrophobe
3 4 5 15 anion
3 8 13 14 hydrophobe
4 6 9 11 12 rings
7 1 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0360012A00000001

> <PUBCHEM_MMFF94_ENERGY>
68.8686

> <PUBCHEM_FEATURE_SELFOVERLAP>
54.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17987524714654360043
10948715 1 18057897835208500481
11129358 1 11128860824923573867
11315181 36 18334571348959401626
12173636 292 18336846242095124756
12423570 1 15764090273725215059
12491281 212 17775006717760106865
13024252 1 12901549061001323767
13172582 1 17313684692697419791
144361 1 17822282474917159091
14817 1 16527446094148742475
15557651 10 17823421491611620425
15775835 57 18057611962259326569
15852999 172 17896299394497023630
15881359 60 17478301580685221018
16945 1 18338515240072889435
22112679 90 17627767752566993750
23419403 2 17685757413476809391
23559900 14 18410853258044400146
2748010 2 18196369436368032688
298252 57 17343218524218110329
5084963 1 17967526891610197338
528886 8 18272086071838036666
5845 1 10409707639874578770
68419 9 17695027078146059337

> <PUBCHEM_SHAPE_MULTIPOLES>
325.24
3.67
2.29
1.66
2.22
0.18
0.28
-0.64
0.16
-0.63
-0.62
-0.59
0.05
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.539

> <PUBCHEM_SHAPE_VOLUME>
190.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$