101499442
  -OEChem-10111915503D

 32 34  0     0  0  0  0  0  0999 V2000
   -2.3977    2.5521    0.0637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    2.5520    0.0629 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    2.2527   -1.5142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    2.2528   -1.5143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -3.0757   -0.9315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -3.0755   -0.9308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -0.0973    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.0973    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1554    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -0.1575    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -0.1574    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.0188    2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.0188    2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0766    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    0.9880   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    0.9880   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.4140    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -1.4140    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    0.8769   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.8770   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -1.5253   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -1.5251   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -0.3797   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -0.3796   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2455   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.0657    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.0658    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1672    4.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -2.3116    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -2.3116    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186   -0.4704   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -0.4702   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101499442

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
7
3
9
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.18
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.18
21 0.18
22 0.18
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
5 -0.18
6 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 10 15 17 19 21 23 rings
6 11 16 18 20 22 24 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
060CC23200000001

> <PUBCHEM_MMFF94_ENERGY>
74.3884

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16226048911472144516
10670039 82 15068904088720600054
11089746 13 17385719201855830804
11543360 7 18410012160511213978
11578080 2 17773586128001169712
11796584 16 17989489593309513727
12363563 72 15913608362949901835
12390115 104 15936707977347878297
12422481 6 12607141615977754017
12553582 1 15913052035857299246
12670546 177 18411138038937893511
12969540 114 15791450422291949739
13103583 49 15983717717664839331
13782708 43 17274243064080573815
14251751 18 18202555181507241630
14848178 5 17703228400024268046
15003188 33 18339927013266750068
15131766 46 17981920675634362400
15183329 4 18339362946384409548
15348495 7 9727640505014642607
16752209 62 16988283071058357394
16994733 274 14563347595019699535
17349148 13 17346608430583742838
17909252 39 18268431406935781481
1813 80 14692572134540666752
18222031 100 14836401436697810048
193927 3 16128664071362245226
204376 136 14923943444642307859
20626108 58 18272365322676134122
20693207 138 17773867774380627123
21315764 119 18269270158546158965
21756936 100 17240489070202985321
221357 26 18335420123462816061
22393880 68 18335697226131053711
23557571 272 18197194027529816345
23559900 14 18271230643423101963
2838139 119 17822009847953042588
3004659 81 18271524191901664966
3117164 225 9295027750908481364
312425 83 18334014977798690590
314173 85 15051737481851887891
38570 142 17460040574260820069
4098825 35 18409173203311884991
4280585 95 17551241662219013414
439807 62 18271525390250515735
44062 13 18272086055038235703
46194498 28 18264489657718322453
474 4 16805321115182059469
5281201 14 18410293631182407869
57527295 17 17895197658413701402
633830 44 17385724677395775293
6669772 16 16555637560017820256
7808743 9 14129644176074411262
8863177 126 17201070650824905191

> <PUBCHEM_SHAPE_MULTIPOLES>
505.13
12.85
3.01
2.04
0
0.55
-1.79
2.11
9.51
0
1.6
0
-0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.43

> <PUBCHEM_SHAPE_VOLUME>
282.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$