260645
  -OEChem-04252402003D

 20 21  0     0  0  0  0  0  0999 V2000
    0.8471   -3.3362   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    2.2234   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -0.8743   -0.0015 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3066    1.2908    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.7781   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    0.1084   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.6023    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    0.7284    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.9389    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.1264    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -1.6741    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -1.4347    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.2648   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    1.5300   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -2.2803    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.8099    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    0.1193   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    2.4120   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    2.8330   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
260645

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.13
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.16
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.45
3 -0.52
4 -0.52
5 -0.62
6 0.91
8 0.31
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
6 5 7 8 13 14 15 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0003FA2500000001

> <PUBCHEM_MMFF94_ENERGY>
50.5176

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409727369899222765
10967382 1 18410856589804969318
10980938 120 18410012108955886043
11132069 177 18341887506791676240
11471102 20 18410286974225750677
13140716 1 18410575131923647818
13380535 76 18409728490890929306
13897977 150 18409727327117971629
14251717 144 18411695504450361719
14325111 11 18410856585446743969
15196674 1 18410855464476019524
15309172 13 18411427231965566850
15442244 35 17764309444616358857
15775835 57 18412267254675656372
16945 1 18338798905504117414
17990270 104 18049440348870864906
18186145 218 18342745104318108572
193761 8 17906171741867048384
20510252 161 18272653467220103968
20645476 183 17896898744593353254
20645477 70 18337665326834261151
21501502 16 18122344575441273089
2334 1 18194683902143607722
23402539 116 18270952540048446886
23402655 69 18268696244084894229
23419403 2 15810504804050460544
23463225 33 18335135354583292538
23552423 10 18266180526234353143
23559900 14 18198913703083026388
25 1 18336263453170447383
2748010 2 18265902538786963054
335352 9 18266458693996452055
43471831 8 18408601439938191226
528886 8 18411414055169419938
53812653 166 18341609291726889264
54173680 148 17977103779796412794
7364860 26 18196652891377829966
81228 2 17618208950704892002

> <PUBCHEM_SHAPE_MULTIPOLES>
282.99
5.02
2.72
0.59
1.63
1.68
0
-1.49
0
-0.52
0
-0.07
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.637

> <PUBCHEM_SHAPE_VOLUME>
154.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$