42140
  -OEChem-03232317533D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.5927    2.8199    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -2.8266   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    2.5902    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    1.6785   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -0.3871   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -1.4804    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -1.7996    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    0.4075   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    0.2636   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.8845    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -1.1058    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    1.4880   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.1411   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728   -1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.6710    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.6020   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.0931   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.7798    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    2.5148   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -2.7471    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42140

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.14
12 -0.15
13 0.18
14 0.18
15 -0.15
16 0.18
17 0.18
18 0.18
19 0.18
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
5 7 8 9 10 11 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 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>
1

> <PUBCHEM_CONFORMER_ID>
0000A49C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9008

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17113819592728916211
10498660 4 18409449197852706645
10608611 8 18410571786186510196
10616163 171 18412827988357615183
10967382 1 18338799034326632614
1100329 8 17547292207666031632
11471102 20 18338795727492023590
11578080 2 17024574600323161638
12107183 9 17835806300645816787
12403259 226 18338230475352040844
13140716 1 18338243661370793963
14223421 5 18409728439340525436
14790565 3 17977392951059638404
15196674 1 18410574011027061765
15375462 6 18410575123323059366
15442244 35 18194682570946300210
15536298 74 18341613745855829892
16945 1 18338517443412250182
17492 89 18410855426033096515
17802600 8 18411696599629988368
17804303 29 18411984654512453252
18186145 218 18340489971541015565
19591789 44 18267867378903188890
200 152 18131348622285061707
20510252 161 18341614832445853729
20645477 70 18272375282420229718
21267235 1 18410582807051609647
21421861 104 17751351777746079402
21501502 16 18412263913233148723
221490 88 18409455764741456186
2334 1 18410856602652766049
23366157 5 18113901542222476474
23402539 116 18341325639359937213
23463225 33 18409730642563640302
23557571 272 18271815635080121191
23558518 356 18263653861588542985
23559900 14 18341609253262269378
238 59 16165494111911257933
2748010 2 18410014372487865239
335352 9 18194401087411206367
34934 24 18411975832829137694
350125 39 18410013217426914836
3545911 37 18410575050372094237
4214541 1 18410575067699636961
4409770 3 16816569926951738444
474 4 17604434140599787932
5104073 3 18409730672749880985
58051976 378 18341892948573288636
7364860 26 18412826876535877430
77779 3 18410857659462692683
9709674 26 18410297999201616642
9981440 41 18192146225549771936

> <PUBCHEM_SHAPE_MULTIPOLES>
396.36
9.46
2.96
0.62
1.25
0.52
0
0
0
-0.74
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.715

> <PUBCHEM_SHAPE_VOLUME>
230.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$