49888
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
   -2.5710   -2.7560   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -2.8942   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    2.5796   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -0.4718    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    2.2651    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -1.5248    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.6413   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    0.5996   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -0.6845    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    1.6542   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    1.5538   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -1.0793    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -1.2208   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    1.2879   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -0.0557    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    1.1089    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2546   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    2.6986   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    2.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.5734   -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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  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  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49888

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 -0.15
12 -0.15
13 0.18
14 0.18
15 0.18
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 -0.18
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>
0000C2E000000001

> <PUBCHEM_MMFF94_ENERGY>
34.9326

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16177070789063406439
10608611 8 18410854347811130180
10616163 171 18339644550194801870
10967382 1 18410573989509884358
11471102 20 18411134762157375892
11578080 2 17169530949159207822
12173636 292 18411134749293638343
12390115 104 18200331943574384113
13140716 1 18336265626413401850
14178342 30 18337096964989568098
14790565 3 18053108320268534313
14866123 147 16614772120978510514
15196674 1 18410856525491314117
15219456 202 18410856533885901037
15375462 6 18411419544158768654
15442244 35 18267021657082805186
15536298 74 18413389817651210484
16945 1 18338517550754758086
17492 89 18410573955351346667
17804303 29 18266464204571588742
18186145 218 17822572690189026087
19591789 44 18337391513915572099
200 152 18060135448787261973
20510252 161 18270123538103301289
20645477 70 18201723929447204014
21267235 1 18410864243426342662
21501502 16 18411697668876300526
21618674 54 18410572903072893684
221490 88 18409456873186059322
2334 1 18410856572545822946
23366157 5 18113901529448415842
23402539 116 18265607878207737486
23402655 69 18342735200186983613
23463225 33 18338234864855791318
23557571 272 18272662263302453068
23558518 356 18187088398578267282
23559900 14 18270394963363239914
2748010 2 18410858750141773414
335352 9 18050567348267996247
34934 24 18338793524174008535
350125 39 18337957770497952116
3545911 37 18410013272992224052
4214541 1 18410856525359373857
474 4 17676774287630177236
5104073 3 18336548222550826065
58051976 378 18339643455062108868
69090 78 18411697682262511727
7364860 26 18412826859419331254
74978 22 18338798905604467642
77779 3 18410857625050362697
7832392 63 18410573959693065692
9709674 26 18412267211636702543
9981440 41 18264485268878911864

> <PUBCHEM_SHAPE_MULTIPOLES>
373.91
8.69
3.08
0.62
0.17
0.78
0
-2.54
0
-0.37
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.047

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$