18462
  -OEChem-04192417343D

 31 32  0     1  0  0  0  0  0999 V2000
    2.4521   -0.1573    0.0777 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    2.0184   -0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -1.2159   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -0.3080    1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    1.1370   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -0.2295    0.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6419   -0.7060   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.3385    0.3584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3920   -0.3106    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.0569    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    1.7005   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    1.2720   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -0.8868   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -0.5357   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -2.1735   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    0.3016    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    0.4175    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.3085    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -0.7776    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789    0.9225    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    2.4714    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    2.0458   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -0.7875   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -1.9507   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    0.4284   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -1.3009   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -0.6423   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321   -2.4443    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.3820   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -2.8579   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -2.1150   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 31  1  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
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18462

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
11 0.06
12 0.45
13 0.11
2 -0.57
3 -0.68
31 0.5
4 -0.65
5 -0.65
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000481E00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9028

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.632

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16891427418596274389
12524768 44 18334863800791144524
12932764 1 17385439916969699206
13024252 1 17022913319625646931
14817 1 12512497188530600919
15001771 113 18054230105173791511
15775835 57 18059862757361543520
16945 1 18412826871903209069
19868273 325 18408603656241269876
20525323 117 18342161272291547412
21524375 3 17322097936625152733
22344851 262 18343301427263443365
23419403 2 16477899806752176521
2748010 2 18261111889431499828
369184 2 17385442111439368785
5084963 1 18130787841448425910
528886 8 18411414016546349631
68250623 7 18120949549100314251

> <PUBCHEM_SHAPE_MULTIPOLES>
289.07
4.1
1.74
1.51
3.48
0.01
0.27
-0.8
-0.06
-0.51
-0.42
-0.51
-0.06
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.536

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$