51720
  -OEChem-03232318043D

 21 23  0     0  0  0  0  0  0999 V2000
    1.4029    2.6480    0.4108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    2.6479   -0.4112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    1.7994   -0.0273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    1.7991    0.0275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -1.2863   -0.0401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -1.2859    0.0396 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1101    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.0361   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.0361    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -1.3015   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.3015    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    1.0201   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.0201    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -1.7352   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.7352    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    0.6142   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599    0.6144    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7399   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.7398    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -2.7925   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -2.7924    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  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
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51720

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.14
12 0.18
13 0.18
14 -0.15
15 -0.15
16 0.18
17 0.18
18 0.18
19 0.18
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
5 7 8 9 10 11 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000CA0800000001

> <PUBCHEM_MMFF94_ENERGY>
60.1502

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408040693350394181
10608611 8 18410571786128377472
10967382 1 18338797943426103392
1100329 8 16754374908859275008
11132069 177 18411978040041200001
11471102 20 18411416254145391006
11680986 33 18119813766389457611
12236239 1 17917997213427022215
12403259 226 18410568487593650049
13140716 1 18409731759307904577
13583140 156 14764339397632585255
13862211 1 18410570690912132743
14790565 3 18410582785540135716
15042514 8 17328296949550971554
15196674 1 18410856563934886789
15442244 35 18338234869340662722
15536298 74 18341895212300563246
16945 1 18410566288570245095
17492 89 18410292471732012379
17802600 8 18410570690911658530
17804303 29 18410577270943876980
19591789 44 18410855460128194274
200 152 18060133237053346751
20510252 161 18413672409092850929
20645477 70 18342178864868339550
21267235 1 18410864260516664482
21501502 16 18410573989451712679
221490 88 18337397140016846338
2334 1 18194401323439247885
23402539 116 18342168930170848167
23463225 33 18408604772737386532
23557571 272 18343310257579119015
23559900 14 18270397188325104258
238 59 16020815965365847229
2748010 2 18122342642679622557
3004659 81 18261399893666024270
3286 77 18409165536526139165
335352 9 18338798896893110228
350125 39 18410014312379779244
4214541 1 18410856533891091297
474 4 17459195243118839324
5104073 3 18410293609691682936
7364860 26 18270118045177849936
77779 3 18410857663446521062
8809292 202 18334017180953512834
9709674 26 18411706482176182926
9981440 41 17400074670302544848

> <PUBCHEM_SHAPE_MULTIPOLES>
396.36
9.14
2.83
0.64
0
1.16
0
-0.97
0
0
0
0
0.07
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.946

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$