59723671
  -OEChem-04232402423D

 26 27  0     0  0  0  0  0  0999 V2000
    5.5227    0.9262    0.0044 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    1.5130    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -2.5107   -0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    1.5582    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -0.4491   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.5719   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -0.7468   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.2923   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.9159    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.2859   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    0.9253    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -0.4609   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.5147    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    0.0565   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    0.0027    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    0.2882    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    1.6464    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -2.3796   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    2.5748    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886   -0.8822   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.6364   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.7325    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    0.2745   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.1784    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227    2.7319    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    1.1714    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59723671

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.62
11 0.22
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.3
18 0.15
19 0.37
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.54
5 -0.54
6 0.03
7 0.03
8 -0.18
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 9 10 11 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
038F4F9700000001

> <PUBCHEM_MMFF94_ENERGY>
48.3563

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17418370277057120513
10498660 4 18412827962593066524
10646746 165 18412261757476161680
11132069 177 18409451370947448053
11471102 20 16200432468731530266
11543360 7 15769195199144901077
12173636 292 18266740191002056077
12236239 1 17821728342958585082
12403814 3 17458341919053354397
12500047 106 18343016688095990799
13214271 11 18272367606949460422
13538477 17 18187364320045966026
13583140 156 16950564381024439225
13760787 19 18333729113587124714
13764800 53 18412550885873584499
15196674 1 18410855442948351075
15219456 202 17917715686509667214
15375358 24 18130786741725678293
15669948 3 18409724080075619307
15775835 57 18187365411273555960
16945 1 18410856542950511311
17834072 33 10807929384535898410
19050596 39 17749389269422184496
200 152 15864063303919192138
20279233 1 17918276441412988310
20510252 161 18200596874252421305
20645477 56 18412266121073192161
20645477 70 16702029625798928550
23402539 116 18412258467663107998
23402655 69 16988844947449224632
23557571 272 18201162147403074910
23559900 14 18271530806319677326
2748010 2 18196363947837639193
296302 2 18411981342981846221
3472631 163 18408605859391006325
34934 24 18408318865575965951
3545911 37 18410859837174583742
4340502 62 16515695390630145801
465052 167 10159112001028517237
474 4 17168996762728640940
5104073 3 18335985289629554914
7364860 26 18124875664357747942
77492 1 17676486168143672678

> <PUBCHEM_SHAPE_MULTIPOLES>
330.02
9.34
1.74
0.96
2.98
0.32
0
-3.77
-0.04
-1.95
0
0.96
0.08
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.897

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$