122198196
  -OEChem-06042102523D

 21 22  0     0  0  0  0  0  0999 V2000
   -2.8866    0.3443    0.1999 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.5375   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382   -0.3810    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.1874    1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    1.6715   -0.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.5696   -0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.5705   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.6308    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.6376   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -0.5594   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.8249    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -0.3172    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.7729   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    1.0428    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    1.5884   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -2.7776    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.5499   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -1.0112    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -2.6944   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    1.6816    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    0.0206    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2 10  1  0  0  0  0
  3 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122198196

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.67
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.3
15 0.15
16 0.15
17 0.27
18 0.15
19 0.15
2 -0.27
20 0.15
21 0.5
3 -0.68
4 -0.65
5 -0.65
6 0.03
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
5 6 7 8 12 14 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
6

> <PUBCHEM_CONFORMER_ID>
074898B400000001

> <PUBCHEM_MMFF94_ENERGY>
26.2397

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.745

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260550030383622564
10465860 228 18198911322562588776
10608611 8 18263077730407039469
10980938 120 18411700954726884938
11471102 20 18409724045810436910
11471102 22 18187938252241221987
11543360 7 15123217901358209144
12251169 10 18187081784317763346
12346645 44 18412541028928797750
12491281 212 17846789519774560586
13380535 76 18410854386455448806
13705890 14 10447921767946082236
14144814 61 18411979156722082348
14289901 80 14996280336235283612
14325111 11 18410853265426318892
15219456 202 18188768336523459453
15309172 13 18409448093866419022
15775835 57 18273216412930889289
16945 1 18335412461731393406
17844478 74 17749105573868299684
18186145 218 18131358500889132180
200 152 18342164588670925583
20279233 1 17168145628748050483
20645477 70 18338226047420211079
21524375 3 18271525385464378942
22854114 111 18411983559063645248
22854114 59 18408887347436754065
23402539 116 16343697725317918981
23402655 69 18342728586411906797
23557571 272 15409465887777547951
2748010 2 17905029375546262150
3248919 1 17095816451027179407
63268167 104 18271806791589432378
7364860 26 18129101130519130262

> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
6.59
1.64
0.83
2.77
0.24
0.19
-1.85
0.95
-0.51
-0.11
0.39
-0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.898

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
