633844
  -OEChem-10171906533D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.7609    2.7173   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -2.7188    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -2.6636    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    2.6673   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    0.0032    2.7443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -0.0013   -2.7445 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -0.0006    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -0.0017   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.2079   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -1.2081    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -0.0025   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -0.0001    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257   -1.2071    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    1.2089   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.0005    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -0.0019   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    0.0015   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -0.0032   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.0010    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    0.0024   -0.0001 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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
633844

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 8 10 11 14 15 18 rings
6 9 12 13 16 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>
0009ABF400000001

> <PUBCHEM_MMFF94_ENERGY>
54.3786

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17967247585776418793
10319926 262 18270663313246721610
10498660 4 18339084787297044325
11582403 64 16694080104853052488
11640471 11 17531545242524442620
11725454 13 17199909381154790217
11796584 16 18270687442278603150
12236239 1 17676487245890060297
12403259 415 17775280586244092112
12500047 106 18342734100791257230
12553582 1 18264776643734685731
12788726 201 17969799659702557795
13009979 54 17895183368893711098
13134695 92 15213287609236082366
13140716 1 18266744769901092409
13538477 17 18187359904861770832
13583140 156 17845632808125998258
14178342 30 18410283684444410275
15219456 202 17489583480645798544
15842332 3 17676206870530543995
16752209 62 18408039636988925127
16945 1 18410573990227088231
18186145 218 17845943939476983915
18915476 22 16558747927682097636
19049666 15 17703236096177868082
19422 9 17748828526823711299
200 152 16732977647893809479
20510252 161 18343304794702381017
20600515 1 18341327816756128740
20871999 31 18339378438521298581
21065201 7 18413672396176339190
21639500 275 15482659213192271946
22112679 90 18040436589816310940
22182313 1 17917994979537353663
22943178 12 17775850116092756823
23175994 123 16988571199160910392
23402539 116 18412258432828570572
23419403 2 17686857960229010493
23526113 38 17202487689136161670
23557571 272 18202002131300170977
23559900 14 18200316511851179094
23598291 2 17603874415876402422
2748010 2 18131353007662877503
474 4 16733838643462170644
495365 180 17488167202205532255
5265222 85 18270972353624614430
573450 72 18260541217010556466
602551 16 18340766030965256378
6049 1 17703801326700862361
7615 1 17676481761327729677
77492 1 17676205770918624391
81228 2 18341905103510019465
88987 49 18410009914285535629

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
8.52
2.54
1.76
2.34
0
0
0
0
-4.46
0
3.42
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.297

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$