39929
  -OEChem-03232317493D

 21 23  0     0  0  0  0  0  0999 V2000
    4.2619    2.1627    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    2.1628   -0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   -0.9621   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534   -0.9621    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8085   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.3377    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.3377    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.9998   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -0.9999   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.3217    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.3217    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.4336   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    0.9158    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.4382   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    2.3746    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.3745    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -2.4906   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -2.4906    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39929

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
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 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00009BF900000001

> <PUBCHEM_MMFF94_ENERGY>
33.7573

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571786128533376
10967382 1 18410575127618039622
11471102 20 18411134770752643686
12390115 104 18271545138293591817
12403259 226 18410567392382498188
12403259 415 18410852165888752448
12507560 40 18410855481845851240
13081056 2 18411420630627251884
13140716 1 18336264548355472568
13675066 3 18130782361165088898
14325111 11 18410573989451875073
15042514 8 18266180724383825035
15196674 1 18410856559640049413
15219456 202 18411138043206441325
15442244 35 18266740177837488058
15536298 74 18413389856464236636
16945 1 18411418392901947787
17802600 8 18410852161593317440
17804303 29 18410858737520583052
18186145 218 18113894944719965910
200 152 18059852861519601127
20510252 161 18343023294124860057
20645477 56 18115870711676565821
20645477 70 18343023285535016350
21267235 1 18410864256221606243
21452121 103 18342728659737717112
21501502 16 18410852165893591983
21652331 79 18410575127829276573
21709351 56 18410005507633305132
221490 88 18337116756104292610
23402539 116 18271799095134800981
23402655 69 18343017770332719549
23463225 33 18408322172468688286
23557571 272 18272941513480433335
23559900 14 18199466572030460726
2748010 2 18410295813004636743
3004659 81 18189061907099325262
335352 9 18338516318378771380
350125 39 18410295795830373441
3545911 37 18338518650815213444
4214541 1 18410856534033749957
474 4 17532095067306019292
4990 188 18130796628988307310
5104073 3 18409449180466739569
633830 44 18409163303375279814
69090 78 18343016722360848639
7364860 26 18342177761235564182
77779 3 18410576188469706476
9709674 26 18411987948557677758
9981440 41 17397828363847158400

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
9.89
2.17
0.62
0
0.67
0
1.26
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.01

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$