7547
  -OEChem-04182400193D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.8228    1.9070   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -1.2715   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -0.6268   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -1.2567    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    0.7312    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.8245    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.2674    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    0.4817    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    1.1859   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -1.0961    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.0310    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    1.4813    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -0.8607   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    0.7280   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.5540    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -0.6419   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    1.1386    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -1.2033   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -0.2037   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    1.7420    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.8221    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    2.2527   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -1.8652    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    2.5314    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.6917   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -2.6250    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655    1.9281    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -2.2531   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7547

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 0.69
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.18
4 -0.57
5 -0.55
6 -0.55
7 0.12
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 donor
1 6 donor
6 7 9 10 14 15 16 rings
6 8 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00001D7B00000001

> <PUBCHEM_MMFF94_ENERGY>
55.6657

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.42

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410292535944557256
11315181 36 18059859467295451289
11524674 6 16845574240396903271
11719270 70 18202280274231956622
12091667 2 18259988167389282017
12107183 9 17689716363726754432
12166972 35 18336267924274386476
12236239 1 18333732416047534552
12516196 113 17989486329392610680
13073987 5 18411418397254736281
13167823 11 18410290324152730186
13288520 33 18411418432437355215
13533116 47 13901638390172554084
1420 363 18187650227734887955
14251764 18 18334294279975486770
14341114 176 18411142454169775681
14933364 13 18410577288066009608
15183329 4 18334008367748972305
15196674 1 18410856568250823171
15778101 99 18340208493229894609
17834072 33 18412262861055812500
17844677 252 18411706499377079593
18681886 176 18341326769163105000
19489759 90 17967813851708284529
200 152 18202845460976433531
20281389 69 18408885144219251745
20645477 70 18341614785412359334
21150785 3 16008752441555029670
21236236 1 18412262835971849877
21267235 1 18410017649474234331
21315763 129 18411982472627148237
21315763 28 18410572907373200663
21709351 56 18333725832237398653
220451 1 17167861954690016834
23035841 295 18407760343538869027
23081809 10 18040719168747212100
23402539 116 18412822486899946613
23536379 177 18410011026623978200
23559900 14 18342168977347176536
239999 70 18271812311582835054
29717793 49 17989491797381811676
300161 21 18411694378968398520
3004659 81 18335138692115792416
34797466 226 17703238420050860428
3545911 37 18410575084689478664
4073 2 18040721419690098202
4214541 1 18410575084884884833
42788 4 18410856568235031396
4325135 7 18341893008950945615
5104073 3 18410292514517233441
542803 24 17240485810053691204
54446538 1 18409729581706932573
559249 180 18410008823785893975
59755656 215 18410014299885280774
59755656 520 17240482515576736738
6327066 14 17972309622159947213
7495541 125 17632293544390408442
77779 3 18410575106164347616

> <PUBCHEM_SHAPE_MULTIPOLES>
380.79
18.39
1.7
0.61
6.23
0.18
0
-1.04
-0.01
-1.44
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.845

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$