122234609
  -OEChem-10111915393D

 32 34  0     0  0  0  0  0  0999 V2000
    3.3927    3.3692   -0.6443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -1.1983    1.0119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    3.1281   -0.4777 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.9264    0.3448 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081    1.4586    0.6373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.1378   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.2142   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.4982   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -0.3959   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.5514    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -2.4937   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.5701   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -3.2097   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -1.0432    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.9670   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    0.8061   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -1.2705    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    1.6823   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -0.3278    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.4445   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.6320    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.0350    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    0.7255    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    0.5385    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -3.0267   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -3.1606   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -4.2619   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.0971    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    1.4901   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    1.3842   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -2.3209    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725   -1.2057    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122234609

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.18
2 -0.18
20 0.18
21 -0.15
22 0.18
23 0.18
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
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
074926F100000001

> <PUBCHEM_MMFF94_ENERGY>
76.2926

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261117370136544537
12107183 9 18337381657271765202
12236239 1 18409164437468399882
12403259 118 18408876339346001219
12403260 363 18339352067374991879
12422481 6 18114177484854198204
12596602 18 17530964713222484049
12769317 202 18200022946235769793
12925494 130 18194117418166260353
12978246 48 18410295825995741697
13402501 40 18409729530626657141
13544653 18 9727632829923973319
13583140 156 17458889475448555471
13685833 64 9223224157542760557
13785724 45 18050848811152031098
14251764 38 18336271162959127217
14341114 176 18113903762119084544
14466204 15 18337104549833383920
14790565 3 18411704313175266477
15188451 53 15864643889820708587
15196674 1 18410575101848229348
15475509 35 16515959251766796890
17810953 82 18411142437211615084
17834072 32 18412546539076458895
17844677 252 18335708238490075472
17980427 23 18187088386347266255
18222031 100 12612755739281192707
20715895 44 18340768139535735897
21033648 29 18200861968191924536
21315763 129 18408322168463851817
21315764 268 18333726922943131989
21421861 104 17968922147071663306
21756936 100 18200306744699922110
23227448 37 18342176725758140559
23559900 14 17979918216242091687
245318 6 17752504288853992069
2838139 119 18337945714962524493
335352 9 18412545393175155870
350125 39 18410012143542666060
3680242 22 18410300194056272056
4073 2 17822297945937888810
4144715 1 18114753641599920395
474 4 18341615880365158627
5104073 3 18261111914990093251
5385378 56 18200035014862159323
6058803 2 18048867791909279734
6328613 192 18335706079092469924
6371009 1 18340194254812077645
7226269 152 17918269853391858826
7808743 9 18340767164472274818
9981440 41 18408608033303847763

> <PUBCHEM_SHAPE_MULTIPOLES>
482.68
15.07
3.56
0.84
2.29
0.72
-0.04
9.32
-4.56
-0.4
0.99
-0.11
-0.07
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.546

> <PUBCHEM_SHAPE_VOLUME>
265.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$