42669
  -OEChem-10171906173D

 22 24  0     0  0  0  0  0  0999 V2000
   -1.9540   -3.0609   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    3.2109   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096   -1.5040    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    1.6439   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -3.0408    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4291    1.6453   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -1.3479   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    1.5059    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.6200   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    0.7740    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.6161   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    0.7781    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -1.3236   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.4733    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -1.3153   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    1.4815    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -0.6253   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    0.7707    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -0.6128    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    0.7832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    2.5688    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.1525    0.0001 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 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42669

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.08
11 0.08
12 0.08
13 0.18
14 0.18
15 0.18
16 -0.15
17 0.18
18 0.18
19 -0.15
2 -0.18
20 0.18
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.17
8 -0.17
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 acceptor
1 8 acceptor
6 11 12 15 16 19 20 rings
6 7 8 9 10 11 12 rings
6 9 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000A6AD00000001

> <PUBCHEM_MMFF94_ENERGY>
56.1235

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269253756646246208
10366900 7 18130217259100626160
10411042 1 17762338423916307895
10608611 8 18411697656239578320
10616163 171 18339081600447043862
10967382 1 18338517542217739907
1100329 8 17691970362764369280
11578080 2 17169533131002639662
12107183 9 17762902060973949512
12173636 292 18338232652984771933
12236239 1 17894627085035734480
12390115 104 18200612314364594129
12553582 1 18267856358207121831
12839892 36 18337934771760589290
13140716 1 18051697938342559425
138480 1 17185876091291396003
14178342 30 18337377310548291426
14223421 5 18410856538449900182
14790565 3 18052544270771680761
15196674 1 18410856551060469447
15442244 35 18194401087427166706
15536298 74 18341613685784303534
16087824 20 18339641240188715327
16945 1 18410574006636850116
17492 89 18338516339712007715
1813 80 17167868555928143925
19591789 44 18049443643295124301
200 152 18131067160351463077
20510252 161 18342459218700077089
20645477 70 18273217461130036126
21267235 1 18338243759490669559
21421861 104 17968930873896952930
21501502 16 18411136892355724546
21859007 373 17244965065854304140
221490 88 18337961086566359922
2334 1 17689999354779434052
23366157 5 18114185177736756450
23402539 116 18343296007505267975
23402655 69 18342454837569697412
23557571 272 18272097140032003572
23558518 356 18261965028892181009
23559900 14 18270114587856030442
238 59 16599244882169239941
2748010 2 18265617571943584767
335352 9 17978510827934884604
34934 24 18410569600116630862
350125 39 18265618667112882721
3545911 37 18410013221484407916
4214541 1 18410573985183281536
474 4 17603872268799124492
5104073 3 18409730638273987643
58051976 378 18411701028041918692
59755656 215 18411421713597255846
69090 78 18411416172767599293
7364860 26 18340768131520710118
9709674 26 18411423899208601726

> <PUBCHEM_SHAPE_MULTIPOLES>
411.07
9.53
3.35
0.62
2.9
0.77
0
-1.97
0
-0.83
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.525

> <PUBCHEM_SHAPE_VOLUME>
237.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$