4294121
  -OEChem-04192407263D

 34 36  0     0  0  0  0  0  0999 V2000
    6.0232   -1.2347    0.1942 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    0.3538   -1.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -2.3417   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    2.5022    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    1.5764   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -0.2142    0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.0053    0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -0.4716   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -0.4430    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    0.8714    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.1915   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -0.9718   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    0.6059   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -1.7257    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    1.9481    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    0.3753   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -0.3125   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -1.9563    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.9058    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.2837    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    1.5037   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219    0.4728    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354    0.8376   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -2.0032   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.6060   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -2.5646    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    2.1676   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    2.8637    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    1.6683    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -2.9583    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768   -0.7381    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2726    0.7214    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178    1.4104   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    3.2580    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  3  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4294121

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
9
6
4
11
8
12
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.37
11 0.62
12 -0.11
13 -0.15
14 -0.15
15 0.06
16 0.09
17 0.09
18 -0.15
19 0.18
2 -0.28
20 -0.15
21 0.63
22 -0.15
23 -0.01
24 0.15
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.57
6 -0.11
7 -0.51
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
3 4 5 21 anion
5 2 17 20 22 23 rings
5 6 7 8 10 11 rings
6 9 13 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
004185E900000001

> <PUBCHEM_MMFF94_ENERGY>
82.4649

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17904197032724092018
10906281 52 18201171970694706059
11287383 113 17675927607678268667
12107183 9 17618786851359979706
12166972 35 17967819336086701148
12236239 1 18408323293571398543
12403259 415 17822003186073235535
12596602 18 17749110010722452057
12616971 3 18340757196090941118
12730499 353 18113341903441187298
12788726 201 17846788377419002249
13167372 99 18339925913686855777
13533116 47 18408885105611850026
13760787 5 18341607110231701463
14251764 18 18201722860696373961
14341114 176 18260272944932105555
14528608 73 18343018921336326100
14790565 3 18271530814693437945
14933364 13 18113339704359519437
15183329 4 18060706091048326541
15196674 1 18411417357857267819
17844677 252 18260552182336597093
18222031 100 15339119056506911937
19489759 90 16009032757349259469
20281389 69 18335136493050527117
20612939 158 18334018281319461934
21033648 29 17385712587390021653
21150785 3 17988354966846264021
21236236 1 18200031734140057033
21267235 1 18339367375002424954
21792934 111 18340757161689115433
221357 26 18273501156863379164
23081809 10 18202560670902239615
23402539 116 18131061641476893023
23522609 53 17916608508466092897
23559900 14 18341888640831971080
29717793 49 18060703862398098030
300161 21 18412258467056452743
3004659 81 18409446964928180802
335352 9 18411138031266214126
34797466 226 16415201221361931184
34934 24 18339919423911961642
350125 39 18411135805971637288
3545911 37 18260551125500127638
397830 11 17023765535901033729
4073 2 17749115529449940099
4340502 62 17240202131637653331
474 4 17967820500433898300
5104073 3 18335415824379842866
5283173 99 17822566093557635877
542803 24 18060421313531714031
54446538 1 18411981325939140256
59755656 215 18341897329487994638
59755656 520 17385441029308856835

> <PUBCHEM_SHAPE_MULTIPOLES>
441.76
15.91
2.06
0.87
6.47
0.28
0.07
3.38
0.97
-2.5
-0.07
0.4
0.13
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.797

> <PUBCHEM_SHAPE_VOLUME>
241.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$