37924
  -OEChem-10171906173D

 22 24  0     0  0  0  0  0  0999 V2000
   -3.1048   -2.4323    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    2.4320   -0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -1.3826   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.3827    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.3884   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.3885    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -0.9624   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    0.9624    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.7704   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    0.7704    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -1.9397   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    1.9397    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351    0.2063   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.2063    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.5591    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    1.5591    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -2.9943   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    2.9943    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -0.0698   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    0.0698    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -2.3168    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    2.3168    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37924

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
6 3 4 5 6 7 8 rings
6 5 8 9 12 13 16 rings
6 6 7 10 11 14 15 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>
0000942400000001

> <PUBCHEM_MMFF94_ENERGY>
45.8761

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16104732437292436550
10608611 8 18410008819026897916
10616163 171 18412547638662446543
10967382 1 18338517417621295429
11132069 177 18410849945421847920
11471102 20 18338513045592495116
12251169 10 18338516330983981122
13140716 1 18410855442948293009
13221675 6 18337954489132278042
13296908 3 18411138047575469515
13380535 76 18269271270900672079
13897977 150 18410571781844070189
14144814 61 18338797801665724554
14223421 5 18410856594004802688
14325111 11 18410855464481398208
14790565 3 16244364894786631101
15196674 1 18410574002331320325
15219456 202 18410855451543521472
15375462 6 18339079414118311934
15442244 35 18266740173542442770
15536298 74 18342457036940949964
16945 1 18266459802097942535
17492 89 18410292527424214394
17804303 29 18338804390309125942
18186145 218 18343025449797580564
19591789 44 16101088646376540701
200 152 18059562569360101989
20510252 161 18270122451603221433
20645477 70 18342736308277801783
21267235 1 18410865342969670927
21501502 16 18410575093253013514
221490 88 18409738378243189890
2334 1 18410856602589462534
23366157 5 18113336419084045224
23463225 33 18409449146302042708
23559900 14 18341607080251131490
2748010 2 18410855468718096535
2871803 45 18337103583466028007
3312278 4 18412547608707958011
335352 9 18194401087073550782
474 4 17604438512828990084
5104073 3 18410856555344823257
57096353 35 18338799038616306286
58051976 378 18340767143287842188
69090 78 18339357457970014975
7097593 13 17971458612116223730
7364860 26 18413670206201908620
74978 22 18338517434790576138
7832392 63 18267302041116645632
8809292 202 18334862701274573467
93112 12 18410856525280051319
9709674 26 18341052934469529319

> <PUBCHEM_SHAPE_MULTIPOLES>
321.27
6.76
2.62
0.61
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.684

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$