42131
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
   -2.0375   -2.8349    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    2.4741   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.5945   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -1.5502   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.6030    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    0.5887    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -0.7307   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.7526   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    1.5970    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    1.5626    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.1996   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.1459    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    1.1433    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -0.2141   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.6470    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    2.6220    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -2.2544   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    1.8870    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -0.5106   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42131

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.18
14 0.18
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.28
7 0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000A49300000001

> <PUBCHEM_MMFF94_ENERGY>
33.4347

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412260649137521320
10616163 171 18339927116246238502
10967382 1 18410575089132275426
11132069 177 18339075003292426536
11471102 20 18410570708154727454
11578080 2 16914802898316678371
12251169 10 18409448098356396242
12390115 104 18200331926193970401
12500047 106 18411131411877455408
13140716 1 18050293870995176857
13221675 6 18410293631224716187
13380535 76 18341329989892886503
14144814 61 18409729538994448152
14325111 11 18410856542644868000
15196674 1 18410573955224057476
15219456 202 18341897355077826420
15309172 13 18267031561403971025
15442244 35 18337669698899822338
15536298 74 18342176665828856668
16945 1 18410575097548026278
17802600 8 18411695499997164736
17804303 29 18339646642333900734
18186145 218 18270123392116844772
193761 8 15168264149470650466
200 152 18131343116585335901
20510252 161 18271810094846856449
21029758 11 18343294899356576825
21267235 1 18410020935287895466
21501502 16 18409446994707985230
2334 1 18266741462011538950
23402539 116 18341886416402850199
23402655 69 18342171133489272381
23463225 33 18408040710767334612
23557571 272 18201166507053362956
23559900 14 18271524183633113278
2748010 2 18339642368514497518
335352 9 18194401078779080246
4214541 1 18410573963787631300
474 4 17241335818837369500
5104073 3 18410011001070589392
54173680 148 18265335191029929123
69090 78 18412823594843298671
7364860 26 18124595284655512206
7832392 63 18410009918949923908
8809292 202 18334860575081178115
9709674 26 18342181054916623086

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
7.39
2.49
0.62
1.65
0.32
0
-1.07
0
-1.93
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.573

> <PUBCHEM_SHAPE_VOLUME>
184

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$