71721506
  -OEChem-04252411593D

 31 32  0     1  0  0  0  0  0999 V2000
    4.2284    3.3993    0.2456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363    2.4479    0.9848 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3555    1.8963   -1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.7540   -0.0226 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5876   -4.6146    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821   -2.1873    0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5591   -1.9107   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -1.1413    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -0.5917   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -0.3576    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -0.9654   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    0.5345   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -0.4838    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.6018    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -0.0060   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.7775    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -3.5473    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    1.7684   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    0.7500    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    1.8761    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -2.1570    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -1.9906   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -2.7089   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -0.4822    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -1.5677   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    0.4685   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -1.3532    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.1942    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    0.1030   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    2.6366   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.8194    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
71721506

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
5
15
24
6
20
9
12
23
3
4
16
17
19
1
18
22
13
21
11
8
10
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.13
17 0.36
18 -0.15
19 -0.15
2 -0.52
20 0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
4 0.91
5 -0.56
6 0.34
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 acceptor
6 8 10 11 14 15 16 rings
6 9 12 13 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0446622200000002

> <PUBCHEM_MMFF94_ENERGY>
53.2991

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17400374833088674876
11370993 70 18411132550033245848
11640471 11 18201434757487990012
11725454 13 16952225682980051239
12107183 9 18335966624724975296
12173636 292 18338519750004984111
12293681 4 16102468924417055485
12403259 327 16443354139017857033
12633257 1 15719393957735767520
12788726 201 18051396663466958927
13134695 92 17688597056732230999
13140716 1 18335706013623312554
13583140 156 17240753038502568530
13955234 65 18120660120060755051
13965767 371 18114453505454622828
14178342 30 18046340001596474112
14466204 15 18048870802433161640
14787075 74 18129662032073721099
15422964 175 9294998029750753374
1813 80 17048520705051212183
18186145 218 18271539601658162790
19765921 60 18201714037963493243
20510252 161 17764312034898577562
21041028 32 17110722267834985894
21304303 282 17981288430561964455
21475661 188 17677890120081203685
21524375 3 18187363242088425995
21713013 43 12319466480134046904
21731228 192 18333453144389196226
22182937 141 18197506335791888360
22907989 373 17906736160694049708
23419403 2 12124787951962947639
23557571 272 17764597907832148014
23558518 356 18116716412175379602
23559900 14 18120654622365647795
3060560 45 18195526991492346462
350125 39 18337691792043359498
474 4 18338514140724856913
49207404 50 18116739381538458153
633830 44 17916043286326752137
7364860 26 18050004385525150843
7808743 9 18121507010086310760
81228 2 17760392249722526522
84936 182 18272083842786998472
9981440 41 18198332056529745818

> <PUBCHEM_SHAPE_MULTIPOLES>
391.76
7.51
4.25
1.15
2.6
3.08
-0.05
-8.98
-0.25
-1.65
-0.21
-0.44
-0.27
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.833

> <PUBCHEM_SHAPE_VOLUME>
218.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$