19266
  -OEChem-05042417023D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.5764   -1.4918   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.4811   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    0.7159   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    0.6961   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    0.4818    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    0.0542    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    1.5686    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -0.8189    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    1.3548    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -1.0327    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -0.2601    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.1689   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.3821   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    2.5876   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.7088    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    2.2149   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -2.0611    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.6726   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.9778   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -0.3905    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.0254    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -1.6315   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  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>
19266

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 0.57
12 0.63
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
18 0.37
2 -0.57
22 0.5
3 -0.57
4 -0.55
5 0.12
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 1 3 12 anion
6 5 6 7 8 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
00004B4200000001

> <PUBCHEM_MMFF94_ENERGY>
38.4509

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17775567541767864096
11132069 177 18411416202505322857
11401426 45 18411132541606659709
11543360 7 15575003921812243027
11769659 78 18409444786709900586
12032990 46 18410296929854493059
12932764 1 17131536276857556628
13214271 11 18343299275658836583
13690532 89 18408602573703665858
14144814 61 18411982438456878754
14252887 29 17989218048734800702
14325111 11 18410575084663189344
18186145 218 16443062837171621629
193761 8 17690280409060359265
200 152 17989479728254502541
20281407 28 18412265038446054104
20510252 161 18200876171453820648
20645477 70 18341611456485800350
21267235 1 18338526321115250591
22485316 2 18410853261189360750
23402539 116 18342167873550721710
23463225 33 18409731746523248734
23559900 14 18412261723448680722
5104073 3 18411699868137076794
53655031 270 18409449146238739337
7364860 26 18195809789582741064

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
7.61
1.46
0.59
2.95
0.01
0
0.91
0.01
-0.3
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.934

> <PUBCHEM_SHAPE_VOLUME>
138.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$