2170628
  -OEChem-06202408563D

 29 30  0     0  0  0  0  0  0999 V2000
    6.2699   -0.4801    1.0255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.4445   -0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    0.7223   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.1849   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.0007    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.5433   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    1.4533    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -0.9045   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.6325    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.7253   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -0.3026    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327    0.1224   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107   -0.4813    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -0.0562   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -0.3581    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -0.2426   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    0.3371   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    2.3132    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -1.8996   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    2.6267    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -1.6158   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   -0.4021    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    0.3573   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.6788    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083   -0.7163    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954    0.0397   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -0.4972    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    1.4112   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    0.1453   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2170628

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.35
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.55
6 0.12
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
6 4 6 7 8 9 10 rings
6 5 11 12 13 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
00211F0400000001

> <PUBCHEM_MMFF94_ENERGY>
53.8

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 17458058266116826259
11287383 113 17167867499571988468
11315181 36 17312825978337487853
11401426 45 18201998832754497909
11796584 16 17167859751361472194
12107183 9 15693814730322576170
12236239 1 17346601872258157503
124424 183 18187085074542228545
12596602 18 16056881325398982114
13288520 33 16988844986325411589
13533116 47 16845299294308519734
13760787 19 16153419554376657313
13760787 5 18341899622783934349
13862211 1 18412541016028318494
14123238 8 17131834270025312678
1420 363 18408608050325096902
14573314 32 17240761757286289543
15048467 5 15626225710432120802
17834072 33 16559028324463923904
17834076 25 12901545745465912797
17844677 252 17240207633395852821
17862501 102 17275386512558739505
1813 80 18129959917556208156
19489759 90 16732700536693542453
200 152 18202562874157106973
20645477 70 18336547119029443646
21267235 1 18412270506794081110
22079108 93 15410601602370230350
2297311 6 16732706051969562373
23035841 295 15357695288557931945
23175994 123 18261117387401179805
23402539 116 17489587852986056061
23536379 177 16081366345679621260
23557571 272 17168141217864097837
23559900 14 16950563332609359388
26918003 58 18260551129705378867
300161 21 16845571993695976638
3004659 81 16443342049544450106
314173 85 18273219685770075240
34797466 226 16733281108903320726
42788 4 16515402975838656870
4463277 17 18343304760010651208
4990 188 15430037651786054186
5104073 3 18199468754068656346
542803 24 14333408947924892954
67856867 119 16342846789027625289
7495541 125 17749962166277328621

> <PUBCHEM_SHAPE_MULTIPOLES>
340.87
13.37
1.17
1.05
9.34
0.23
0.09
-3.13
1.16
0.5
0.07
-0.77
-0.12
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.381

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
