54936
  -OEChem-10171907493D

 21 23  0     0  0  0  0  0  0999 V2000
    1.8391    2.8797   -0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -2.9013   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    2.3863    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    0.3859    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    0.2928    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.9238   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -1.0668    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    1.4335    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    1.2091    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.2701   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -1.5861   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    1.1162   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -0.2128   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.7165    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -0.6570    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    2.4723    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -2.6531   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -0.4319   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    1.4054    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -1.0110    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  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  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  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
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54936

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 0.18
12 -0.15
13 0.18
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
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 11 13 14 rings
6 6 8 10 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>
0000D69800000001

> <PUBCHEM_MMFF94_ENERGY>
32.4596

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411134761904486544
10967382 1 18194682566371615044
11132069 177 18410288078064033176
11471102 20 18266736887665880893
11578080 2 17058632183547037075
12251169 10 18410295800299056889
12500047 106 18410006598697494045
12507560 14 17905034855391885651
12730499 353 17755573851311169509
13140716 1 18410853269731842464
13380535 76 18269552750130054567
14144814 61 18410573972493376730
14178342 30 18337936970329832842
14223421 5 18266741470364025299
14325111 11 18410575084832020384
14648413 74 18410012165080656824
14790565 3 17979088089078999828
15196674 1 18410856542855624228
15375462 6 18122344846008433966
15442244 35 18410291372330303418
15536298 74 18343020008485245792
15775835 57 18262242122786114740
16945 1 18410575054608987271
17804303 29 18410297973673821502
18186145 218 18202293502050219816
193761 8 18338799038669189605
19591789 44 17762059839425427717
20510252 161 18198063779444021737
21267235 1 18410583885088439910
21501502 16 18336547204648603916
21524375 3 18189618242201151977
22094290 62 18338516339611183256
221490 88 18337679736249052986
2334 1 18266741461758259908
23402539 116 18127678349334295340
23463225 33 18408322155700282216
23558518 356 18188771789429375537
23559900 14 18271524192286318882
25 1 18192428572067180933
2748010 2 18339359772387707876
335352 9 18194401091563755358
34934 24 18337665309485333402
350125 39 18338241582005534585
5104073 3 18410572886035430744
69090 78 18338231566610934893
7364860 26 18269556194904991296
74978 22 18410572877060451277
7832392 63 18411135805760679628
81228 2 18042686281338857619
8809292 202 18334861640254173034
9709674 26 18341897393785786487

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
6.34
3.05
0.62
0.24
0.28
0
0.92
0
-1.58
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.024

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$