142448
  -OEChem-06181320343D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.8421    1.7192    0.4645 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -2.4138   -0.1652 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2174   -0.8186    0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -0.7080    1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -1.2053    0.0125 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6138   -0.2022   -0.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.2379   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.6795   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    0.2392   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    1.1222    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.5993   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    2.0408   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.4554    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -1.7331   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    3.1043    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    2.3246   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
142448

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.79
14 0.15
15 0.15
16 0.15
2 -0.52
3 -0.52
4 -0.49
5 0.91
6 -0.48
7 0.13
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00022C7000000001

> <PUBCHEM_MMFF94_ENERGY>
43.0473

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18337113461721646371
10857977 72 18272366473415704036
11132069 177 18341051800529279377
11769659 78 18260824955413997894
12251169 10 18339078190501311360
12382932 28 18341615858742343352
12932764 1 17749676207840155284
13380535 76 18270118990038805327
16945 1 18267595614805563980
193761 8 18268153247811168261
20715346 28 17632582630339278916
20871998 184 18273496749561860350
21501502 16 18338524147925206373
21501925 9 18339636845170750024
21650355 55 18337938014165368520
232386 152 18409453604583597782
23402539 116 18272076185482548613
23463225 33 18335143063891268308
23552423 10 17974296717830569853
23559900 14 18199757955944661902
2748010 2 18341053020379340309
6333449 129 18342455894210747333
75552 356 18412544288661327792
90316 7 18188766129042722584

> <PUBCHEM_SHAPE_MULTIPOLES>
241.83
5.16
2.1
0.77
2.76
0.15
-0.07
1.04
-1.41
-1.62
0.02
0.43
-0.01
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.95

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$