54408356
  -OEChem-10111918483D

 32 34  0     0  0  0  0  0  0999 V2000
    5.6348    2.2220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -0.2069   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -0.0398   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.2932    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.0466   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -1.2093   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    0.8789    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.1257   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    0.9625    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.8707    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -1.5410    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104    0.6909   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -0.5143    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    0.7869    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -1.6247    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    0.7744   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -0.4310    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -0.4607    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9343    0.2135    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -2.0572   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    1.6667    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -1.9122   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    1.8119    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    1.8577   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -2.4737    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555    1.1337   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -1.0201    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -2.5959    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    1.2761   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431   -0.8677    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921   -0.5415    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184    0.2784    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54408356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 0.15
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
30 0.15
31 0.15
32 0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 2 3 6 7 8 9 rings
6 4 10 11 14 15 18 rings
6 5 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>
033E34A400000001

> <PUBCHEM_MMFF94_ENERGY>
65.897

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040713727551402720
10835480 77 18333725819205186605
10906281 52 17774458138914769115
10912923 1 17632577145391968963
11287383 113 18040156227241183608
12107183 9 17547857356246920682
12236239 1 17274823549804805889
12403259 415 18187080628913610269
12616971 3 18272642442344730838
12730499 353 18334019397884702770
12788726 201 17274834531778057584
13167372 99 18271529684663553361
13533116 47 17846780664100927566
13675066 3 18186522115671948438
13760787 5 18202562865039619319
13862211 1 18060133215478400575
13955234 65 18411696566014438778
14251764 18 18060706083450097593
14341114 176 18260554419882429473
14528608 73 17703787054762050920
14573314 32 17676205732548982775
15788980 27 18187083957771714223
16079462 125 17967802856149252789
17844677 252 18334019358517944461
18222031 100 15913322502827685465
19489759 90 17022621962192964717
200 152 18060415781708847393
20645477 70 18340206289394726598
21033648 29 18335403669749079349
21033650 10 15409798958385978306
21150785 3 17988919024526863645
21236236 1 18200314308480832321
21267235 1 18342747274078478774
21641784 216 18270979967731789156
220451 1 17060340725531698271
23081809 10 17560801017861960963
23402539 116 15410890743636620177
23522609 53 17631755844708723449
23536379 177 17313384491668573315
23557571 272 17386289787970961223
23559900 14 17894634725571479738
23569914 2 17247465552575128589
239999 70 18335704910592528218
26918003 58 18333733506990476435
2916195 48 17967528003832809596
29717793 49 17632301147089229292
300161 21 18271801358946387166
3004659 81 18410573955899167274
34797466 226 17240779375141937207
34934 24 18270956951280546438
3545911 37 18409169930931693500
4073 2 17895199938561326762
4340502 62 17748826323906422026
474 4 18188776171219371636
5104073 3 18187927222797127729
5283173 99 18041555824224437277
5374978 207 18272083886321967530
542803 24 17132116844408130065

> <PUBCHEM_SHAPE_MULTIPOLES>
392.88
14.68
1.57
0.92
2.27
0.16
0
2.95
-0.08
-2.47
0.07
1.06
0.03
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.588

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$