42138
  -OEChem-03272311343D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.2274    2.7639   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    1.8442   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -1.2755    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2763    2.1205    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   -0.9802   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -1.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    0.1582   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.1980   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -1.1896   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.1282   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -1.5248   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    0.6707   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    0.8415    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -0.5024   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    2.2596    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -2.7236    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -2.5746   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42138

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.18
17 0.18
18 0.18
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000A49A00000001

> <PUBCHEM_MMFF94_ENERGY>
39.0861

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409449171993154125
10608611 8 18411134731992624776
10967382 1 18338516464133241989
1100329 8 16970549915634054528
11132069 177 18412821369781071257
11471102 20 18410853304350160302
11578080 2 16663167279508824535
12236239 1 17895195472549530370
12390115 104 18271263675943287713
12403259 226 18411695470201626888
12403259 415 18411133640912864440
12403260 363 18410286987237149008
13140716 1 18409450267124918505
13288520 33 18412546491837398815
13862211 1 18410851083683672375
14790565 3 18412270514946646561
15196674 1 18410855468723592005
15442244 35 18193555567375391298
15536298 74 18413389860764426724
16945 1 18266459797972001159
17492 89 18337952294520846451
17802600 8 18411978057516370722
17804303 29 18411703166803665588
18186145 218 18040710359890574806
19591789 44 18411418453258453715
200 152 18060134336364410535
20510252 161 18341896298705983777
20645477 70 18342460344166384766
21029758 11 18341045320183187481
21267235 1 18410301314905637767
21501502 16 18411135818418676282
21652331 79 18410575127723677568
221490 88 18410018732148994794
2334 1 18338799025768333539
23402539 116 18341887472547950095
23402655 69 18343017774569528173
23463225 33 18408604772742654806
23557571 272 18272097092803161639
23559900 14 18270678645958486942
238 59 15876702958938270357
2748010 2 18411419548538131911
335352 9 18338797793202559700
34934 24 18267297810384130431
350125 39 18409731729691857388
3545911 37 18338518538940199021
4214541 1 18410855438653364289
474 4 17459475622931740940
5104073 3 18410012134736129752
58051976 378 18270397166137780300
69090 78 18343017813208714775
7097593 13 17537424141993259954
7364860 26 18341895225459836676
77779 3 18411139138433670786
9709674 26 18412269415081597406
9981440 41 17252309103728155688

> <PUBCHEM_SHAPE_MULTIPOLES>
373.91
9.45
2.54
0.62
1.75
1.07
0
-0.03
0
-0.43
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.801

> <PUBCHEM_SHAPE_VOLUME>
215.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$