41540
  -OEChem-10171906453D

 22 23  0     0  0  0  0  0  0999 V2000
    0.6630   -2.4713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    2.9177    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.8712   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.2332    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.0057    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.8357    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    1.5445    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -0.1207   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -0.1214    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -0.5963   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    1.7837    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.3512   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.3521    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.4670   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -0.0331   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.0345    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.7980    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.9191   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -0.4407   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.4423    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -0.6467   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41540

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
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 -0.18
6 0.18
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 7 10 11 12 rings
6 5 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000A24400000001

> <PUBCHEM_MMFF94_ENERGY>
45.6842

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411420630616617906
104564 63 18267590096030966916
10967382 1 18410575136524459334
11471102 20 18409163320465419549
11578080 2 17343747501196765209
12032990 46 18335987493121908602
12236239 1 17703793647562983683
12553582 1 18340210683114628342
13140716 1 18050563243023332624
13296908 3 18187364332972987963
13538477 17 17417809608237676919
14251717 144 18411414042237266055
15219456 202 18040433321599100685
15309172 13 18337676433049735891
16945 1 18338799026158957504
17844478 74 17894915148143968325
1813 80 18057621892761564734
18175812 5 17749390398940762399
18186145 218 18342742956786780046
19049666 15 17895182256486624797
19422 9 17917993897142518799
200 152 18272925021222838911
20201158 50 18186800266465369299
20361792 2 18342453725083302125
20645477 70 18409439285020545943
20871998 22 18128264376511267766
21061003 4 18408328761164843707
21501502 16 18265620892275551496
21639500 275 18267577095080513981
22112679 90 17489587870186868441
22802520 49 18041267764993991461
2334 1 18194682807259471014
23388829 49 18271525312323074512
23402539 116 18341607062981961766
23419403 2 16095364116411786826
23559900 14 16805598145236844962
23598291 2 18131347531611243399
23728640 28 15741903855765279979
2748010 2 17834682969525243732
3286 77 18261678163947992975
474 4 17628623456303285512
63268167 104 18342453798118987849
6992083 37 17989489619316265479
77492 1 17703794751322112485
81228 2 18046909277488596512
8272917 22 18341903957107425895

> <PUBCHEM_SHAPE_MULTIPOLES>
314.3
5.99
2.42
1.01
0.75
0.92
0
-2.23
0
-1.7
0
0.93
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.116

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$