42136
  -OEChem-10171906223D

 21 23  0     0  0  0  0  0  0999 V2000
    3.2630   -2.3379   -0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    1.7915   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -1.4184   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    0.2735   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -1.4742    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    0.5362    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.7563    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -0.8445    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -0.5060    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    1.8838    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -1.4775    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.7300    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    0.7451   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193    1.6899    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.6457    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    0.4049    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    2.4348   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    2.8894    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -2.5592    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    2.5664    0.0003 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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42136

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.18
15 -0.15
16 0.18
17 0.18
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0000A49800000001

> <PUBCHEM_MMFF94_ENERGY>
33.6671

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271235050233822287
10411042 1 16754095633713389479
10608611 8 18410853287075579353
10616163 171 18340770450165110463
10967382 1 18410575131949962662
11132069 177 18410290289692693672
11471102 20 18339075991066456204
11806522 49 18408885156792592390
12236239 1 18040434395879098808
12403259 415 18272647995294664176
13140716 1 18339358544021812688
14144814 61 18410573985167275536
14325111 11 18410855473166291333
14790565 3 18264777730445957204
14866123 147 17046837344010906962
15196674 1 18410855438663939783
15219456 202 18411702071365550007
15442244 35 18339643313417754728
15536298 74 18342175540510612262
16945 1 18266740362536788966
17492 89 18411982447005557151
17802600 8 18410852204601227041
1813 80 17168145607563241326
18186145 218 17894627020141570767
200 152 18131630110157132813
20510252 161 18343586252710349033
20645477 70 18342175514361351534
21267235 1 18338525225866818167
21421861 104 17750787736934028090
21501502 16 18411138034832771589
221490 88 18408892840515647163
23402539 116 18343295972544402677
23402655 69 18341891866252261421
23463225 33 18410292488974210646
23557571 272 18201727279141639629
23559900 14 18341891836477659930
2748010 2 18410011035224442732
335352 9 18194682570867068831
34934 24 18412257325127882494
350125 39 18410578426427671297
3545911 37 18411702071265498553
4214541 1 18410855456197392737
474 4 17169556426847594324
4990 188 18130798858134434164
5104073 3 18410855434569465987
633830 44 17313110726242691377
69090 78 18270960249504498807
7364860 26 18413670219065594578
77779 3 18410576184464870017
9709674 26 18409735079349850739
9981440 41 17109036167255263496

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
9.42
2.21
0.62
1.01
0.22
0
0.09
0
0.07
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.534

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$