10661
  -OEChem-04232416283D

 21 22  0     0  0  0  0  0  0999 V2000
    4.3178    0.1229    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    2.7260   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -1.4147   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.4114    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    0.6644    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    1.1310    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -1.0981    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -0.6369   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    0.7304   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.7772   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -2.8653    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    1.3360    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -0.0054    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    2.0833    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -3.3371    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -3.1836    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -3.1838   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    2.4247    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    1.0133    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    1.0233   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  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  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10661

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.12
10 0.71
11 0.69
12 0.3
13 0.3
14 0.31
15 0.27
2 -0.57
3 -0.57
4 -0.42
5 -0.42
6 0.03
7 -0.57
8 0.29
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 6 donor
3 6 7 14 cation
5 6 7 8 9 14 rings
6 4 5 8 9 10 11 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>
3

> <PUBCHEM_CONFORMER_ID>
000029A500000001

> <PUBCHEM_MMFF94_ENERGY>
20.4483

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458706897112807
11132069 177 18341611503798615896
12032990 46 18338523057045542202
13380535 76 18339359656413236199
14325111 11 18410856538513197156
14614273 12 18116709608472046061
15775835 57 18336268942207301424
16945 1 18194683653156622469
193761 8 17834395618553068335
20510252 161 18343865511214942096
20645476 183 17895777156670327302
20871998 184 18272653467103714982
21029758 27 18115880765756830853
22802520 49 17985847955084947166
2334 1 18410855503341578849
23402539 116 18271515494070365503
23402655 69 18196919003963431141
23463225 33 18190175690153975602
23557571 272 18200045070071273564
23559900 14 18343302553473224700
2748010 2 18410856572783173903
43471831 8 18334854961801807746
528886 8 18411131407661395193
53812653 166 18342735195902338480
54173680 148 18265335203920177234
6333449 129 18412542115455400744
7364860 26 17837207078296403742

> <PUBCHEM_SHAPE_MULTIPOLES>
258.32
5
2.51
0.58
3.65
0.59
0
-0.69
0
-1.42
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.382

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$