63020139
  -OEChem-05092401193D

 26 26  0     0  0  0  0  0  0999 V2000
   -1.5702   -0.8475    0.8984 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -1.9136    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666   -1.2892   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    0.9488   -0.5833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.4774    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.7527    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.4945   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.6384    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    0.5703    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -0.9753   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    1.4059   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -0.2295   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -1.0329   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    1.7877    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.1278    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    2.5240   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.3463   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    1.3852   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    1.6648    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -0.0282    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    0.3951    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    2.3702   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -2.8238    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -1.9982   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.2129    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -0.5093   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63020139

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.66
11 0.08
12 0.2
13 0.18
2 -0.65
22 0.15
23 0.5
3 -0.57
4 -0.57
5 0.06
6 0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 10 anion
3 5 7 8 hydrophobe
5 1 4 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
03C19C6B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.9981

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.51

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18202010970474429624
11067466 332 18272092746359528820
12897270 3 18188219795937500077
12932764 1 18262810549044222193
13296908 3 18130790027496933421
14252887 29 16486703583444165525
14350558 41 18343022189785300257
15757776 16 18343014536206547183
15775835 57 17917145108282735054
16945 1 18114192929313709041
17990270 104 18201163143867019246
18186145 218 18336267825927287069
20201158 50 18408885161214075955
20279233 1 18343014506500251377
20645477 70 17988354884914993743
21501502 16 18339647745924425929
21730867 7 18131630093051116752
23402539 116 18114444743362382869
23552423 10 18261395511965347697
23557571 272 18410007724021350933
3248919 1 18334299781459620353
57812782 119 17167854283662173993
58051976 378 18337110184577314045
581208 293 18342175621814193651

> <PUBCHEM_SHAPE_MULTIPOLES>
254.66
5.68
1.65
1.16
3.58
0.26
-0.13
0.76
-0.38
-0.44
-0.25
-0.61
0.08
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.332

> <PUBCHEM_SHAPE_VOLUME>
155.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$