59948864
  -OEChem-05052423483D

 23 23  0     1  0  0  0  0  0999 V2000
   -1.5531    1.2132    0.0570 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    1.7383   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.3071    0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -0.9679    0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -0.1516   -0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7256   -0.2330    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -0.2397    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -1.5067   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    0.3824   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -1.2893    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.3241   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    1.0371   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.5474   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.6147    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -1.1295    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -2.2636   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -1.4303   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -1.8664   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -2.3190    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085    1.8035    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    1.5157   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857    0.3394   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307    2.0791    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59948864

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.08
11 0.2
12 0.18
19 0.15
2 -0.65
23 0.5
3 -0.57
4 -0.57
5 0.06
6 0.18
7 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0392BF4000000001

> <PUBCHEM_MMFF94_ENERGY>
11.5645

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410011052383544056
11062470 55 18410573980867033361
12162725 195 18410577288234730256
12897270 3 18272094906654147728
12932764 1 18114473287641172690
13380535 76 18412825767806775470
14325111 11 18335139825401524640
14415576 193 18411985775551808100
15219456 202 18342464716078932615
15775835 57 17675923170781898993
18175812 5 18410574015453638252
18186145 218 18268720424043583079
190213 19 13470689251996922544
200 152 17275100600537979215
20201158 50 18272934903399235438
20279233 1 18343306950570442879
20606313 2 18413388743893990920
20645477 56 18334017172943735861
20645477 70 17916588626840608575
20671657 53 17699866020378186806
20871999 31 18201143460712514055
22485316 2 11815902240497206417
23402539 116 18409718560820643350
23402655 69 18130221562884989253
23557571 272 18336839687631931415
23559900 14 18341048524033858370
3248919 1 18060145314269164314
57812782 119 18410855460518512978
6333449 129 18410012148027141187
69090 78 18410851049603093295
7364860 26 18117271454645518922
8030462 33 16988852643882880778

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
6.99
1.48
0.86
0.4
0.07
0.07
1.77
0.81
-0.13
0.16
-0.12
-0.17
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.79

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$