687991
  -OEChem-05241317133D

 21 21  0     0  0  0  0  0  0999 V2000
    2.2015    3.0357    0.1250 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -2.3716   -0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    0.8959   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -1.1546    0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -2.0532   -0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -0.0069    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -1.1157   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -0.9406   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    1.2768    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.3431   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    1.4518    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -0.1654    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    0.8050   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    2.1504    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.4788   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -3.0004   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.8956   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -3.0086   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    1.7121   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085    0.7396    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -0.0599   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  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>
687991

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.18
12 0.63
13 0.28
14 0.15
15 0.15
16 0.4
17 0.4
18 0.45
2 -0.53
3 -0.43
4 -0.57
5 -0.9
6 0.09
7 0.08
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
000A7F7700000001

> <PUBCHEM_MMFF94_ENERGY>
46.8747

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410571803339778485
10130415 120 18189896409520321010
10608611 8 18335136505782571669
10967382 1 18410856525480641184
11471102 20 18338511933412464149
13380535 76 18194393622678950256
13380536 305 18411420600562422420
13897977 150 18409445920892639557
14325111 11 18338234985173047249
14648413 74 18408323297871699161
15219456 202 18335143124274063617
15490181 7 18123756614828153838
16945 1 18340491157273774992
17990270 104 18409448089624153906
193761 8 18194964269287846334
19973954 147 18409451396928397737
20201158 50 18265332807285968143
20510252 161 17334503099509240904
20606313 2 18339075986734474709
20645477 70 18341044143304139535
20871998 184 17687472677201255795
21040471 1 18194965364425216640
21501502 16 18266171906277162103
21524375 3 17838901782492406760
2334 1 18337955717724903377
23402655 69 18341321194512209493
241688 4 17979642234438200056
2748010 2 18336552710759760669
3071541 12 18412268354398566532
3071541 158 18334299734367948012
5255222 1 17910114947046506489
528886 8 18410851044928161923
63268167 104 18413113848474491840
7364860 26 18413388748194116048
81228 2 17692543208459389184

> <PUBCHEM_SHAPE_MULTIPOLES>
246.81
4.78
2.69
0.64
4.06
0.34
-0.01
1.58
0.35
-2.19
0.02
0.08
0.03
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.917

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$