67228162
  -OEChem-10111915273D

 32 34  0     0  0  0  0  0  0999 V2000
    3.8507    3.4896    0.3645 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514    3.4891    0.3668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -1.1633   -1.0598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   -1.1631   -1.0614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.9425    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.9425    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2743    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -0.2501    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -0.2501    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.2790    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.2791    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.9473    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -0.9574   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.1252    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -0.9574   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    1.1249    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    1.7930    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.7926    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -0.2896   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -0.2897   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    1.0857   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.0855   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7435   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -2.8309    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.8309    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9837    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -2.0236   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    1.6998    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   -2.0235   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.6995    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    1.6065   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207    1.6063   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67228162

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.18
19 0.18
2 -0.18
20 0.18
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.18
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 5 6 7 10 11 12 rings
6 8 13 14 17 19 21 rings
6 9 15 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0401D20200000001

> <PUBCHEM_MMFF94_ENERGY>
70.1825

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335132073254996429
10670039 82 18334576806866147148
10763959 59 17022899025963924302
11089746 13 18335417967895193546
11578080 2 16485266577950808154
12107183 9 17689994531868829819
12403259 415 18262245528758549178
12403260 363 18337381673644168395
12596602 18 13262404353685102988
12769317 202 18265042540279275852
12916748 109 18409732884584152155
13583140 156 16370727067018823425
14251764 38 18412549837812451972
14466204 15 18264480690422850392
14528608 73 18408879646702869239
14739800 52 18267000904170298360
14767858 380 18266164206165912911
14787075 74 18342171224300510521
14848178 96 18408318904183770488
14931854 50 18412826884487853300
15003188 100 18337106864615002236
15183329 4 18336831905694717942
15196674 1 18411699885058735528
17844677 252 18342746212372243685
1813 80 13183026245341202666
18681886 176 18201712947490160458
21267235 1 18412832391210614535
21279426 13 18340210666192793524
21315763 129 18341894073928670620
21521239 73 18273208720507884295
21709351 56 18341609278731308764
221357 26 18272650164347814505
22224240 67 7925617870845528318
22393880 68 18341889645764783585
23559900 14 18341895225544252402
245318 6 17532950512690106636
2838139 119 18410854352089909628
3004659 81 18187374173988625934
335352 9 18407761439757959910
3472631 163 18198905808521497861
34797466 226 17846505880044694701
351380 180 18413388748135873036
4280585 95 17266671551316935974
46194498 28 18060426828190673028
474 4 17967535687671337319
495365 180 17845929745306377138
5104073 3 18187364311471707203
53794403 172 18044380658411471708
54446538 1 18412823585963181412
5486654 36 11383530327368224765
59124914 9 18263929843344390688
59755656 520 18113896078550004487
6328613 192 18114475547801714900
633830 44 18411693292352267910
67856867 119 18262221228134405403
7495541 125 16702015434899992587
9709674 26 18268153243922103454
9981440 41 18261387879893210347

> <PUBCHEM_SHAPE_MULTIPOLES>
460.23
13.78
3.48
0.89
0
2.27
-0.07
3.39
-5.14
0
0.96
0
-0.3
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.499

> <PUBCHEM_SHAPE_VOLUME>
248.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$