3688
  -OEChem-04232423513D

 23 24  0     1  0  0  0  0  0999 V2000
    4.3066    0.5086   -0.1002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    1.5311    0.0396 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    2.5028   -0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    1.9251    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    0.5622   -0.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -1.5584    0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -0.7280    0.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3159    0.3427    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.0304    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -1.4645   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    0.8282   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.9106    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.0701   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -1.4389   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.5243    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    0.5225   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -2.5607    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -0.8577   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -1.6986   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -2.4091    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.8984   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.9865    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -2.1553   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3688

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
11 -0.15
12 -0.15
13 0.18
14 -0.15
16 0.42
17 0.4
2 1.45
21 0.15
22 0.15
23 0.15
3 -0.65
4 -0.65
5 -0.91
6 -0.87
7 0.72
8 -0.01
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 2 5 6 7 8 9 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000E6800000001

> <PUBCHEM_MMFF94_ENERGY>
25.7856

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18199186372136356073
10967382 1 18337672043751505798
11132069 177 18412544297367352584
11206711 2 18409736127484842966
12032990 46 18337677523919038739
12932764 1 17899147018212423282
13380535 21 18197511623054586254
14614273 12 18335135337203086868
15490181 7 17756994402114435130
15775835 57 18265341611895045944
15906896 17 17486771870922265577
16945 1 18409729581828180386
193761 8 18121497951493485038
200 152 18272080617424775591
20201158 50 18335700580621772651
20510252 161 18343021086247711408
20588541 1 18338518654588084259
21501502 16 18266742389851218466
221490 88 17759241095735134747
23402539 116 18340760541770205438
23402655 69 18339912758623852687
23552423 10 18261676948145311018
23557571 272 18272098205252646782
23559900 14 18197208154020279962
25610 137 18411421730091315918
2748010 2 17906454681612346770
3312278 4 18411700984770485627
353137 74 18335698321394888146
528886 8 18338793528384657898
537710 114 18265058100929620909
81228 2 18336839610164147851

> <PUBCHEM_SHAPE_MULTIPOLES>
272.13
5.46
2.3
0.79
2.08
0.59
0.09
-1.21
-0.43
-0.81
-0.06
-0.2
0.34
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.011

> <PUBCHEM_SHAPE_VOLUME>
158.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$