4097441
  -OEChem-05241314373D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.4403   -2.4164   -0.2354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -2.3502    1.7915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -3.1176   -0.9296 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.0729    2.7576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    2.5436   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -0.6206   -2.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.3789    0.5357 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.2051   -0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.5525   -0.2846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7259    0.1550    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    1.8328    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.3926    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    2.5362   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -2.0172    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.2705   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    0.0991   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -0.0725    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    0.6022   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    0.2744    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    0.9495   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.7856    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    0.1360    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.3461   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -0.5961    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -0.0028   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    1.9360    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    2.2572    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    1.2384    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    1.6211    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    3.5803   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    2.0723   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.1022    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.5051    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.7405   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    1.3486   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    1.0608    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
4097441

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
18
14
5
11
15
7
3
6
17
13
12
10
16
8
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 0.5
11 0.5
12 0.28
13 0.28
14 0.87
15 0.54
16 0.09
17 -0.15
18 -0.15
19 0.18
2 -0.29
20 -0.15
21 -0.15
22 0.45
3 -0.29
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.18
5 -0.56
6 -0.57
7 -0.96
8 -0.73
9 0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
6 16 17 18 19 20 21 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
003E85A100000002

> <PUBCHEM_MMFF94_ENERGY>
75.8939

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.554

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18200863050982683850
10764073 3 15072817125674704381
11552529 35 17024325225604986818
11595378 159 18186801404441694689
11725454 13 17631716206375744422
12107183 9 17972308517745651208
12236239 1 17821446889008363467
12403259 415 17418097658730072856
12500047 106 18343867727555307630
12596602 18 17385732425432771393
12633257 1 18335416872351888232
12788726 201 18043542822008365099
12892183 10 16515979089688044461
13583140 156 17774711048433694426
14178342 30 18337944688539576738
14252887 29 14634871946744086500
14289901 80 18269557311796889902
14739800 52 18192705877269684856
15842332 3 17822291348825826086
16752209 62 18339643450778067542
173720 79 18187358814488515363
18219364 16 16917068910182244778
18915476 22 16844747342943268151
19078846 21 18261670458961403700
19862831 5 13758070770902027604
20554085 129 18198324196760900961
20645477 56 18271816730127969885
20645477 70 16415212139500711388
21033648 29 17560795563601817408
21065201 7 18342746242896028718
212916 134 18341604893601100976
21304303 282 18124843869067940095
21524375 3 18336268921080559515
23402539 116 18200027486274963719
23419403 2 14402333058457254775
23557571 272 18130798896382834119
23559900 14 18201449030228817486
23598288 3 17972337353782075431
23598291 2 17894349999357182502
341906 21 18413386549181436152
469060 322 18193581028347814987
495365 180 17703226209548476334
5352402 22 14562816534227681248
573450 72 18261385672179532826
7097593 13 17894906309354227400
7615 1 17822850995791076396
7808743 9 18340209699815050460
84936 182 17697885769591943153
9862522 239 17896590705238817541
9981440 41 18411141312083353011

> <PUBCHEM_SHAPE_MULTIPOLES>
417.95
9.87
2.87
1.81
6.17
0.77
-0.6
-4.6
-2.66
-4.8
0.17
2.39
0.45
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.927

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$