63073
  -OEChem-10171906513D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.2539    2.4598    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.9734   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.1863    2.7445 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    0.1875   -2.7442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    2.0585    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    0.3533    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -0.2587   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.0380   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -0.0387    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    0.8649    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -1.5366   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.1046    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    0.1051   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    0.7124    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.6890   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.0938   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -0.0949    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -2.6766   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -0.7025    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63073

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.18
14 0.18
15 0.18
16 -0.15
17 0.18
18 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 17 rings
6 8 11 12 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000F66100000001

> <PUBCHEM_MMFF94_ENERGY>
51.4474

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411142398694156989
11471102 20 15985104120042971464
11582403 64 16623431015185204600
11640471 11 17531541965374685996
11725454 13 17128697337407397721
12236239 1 17676486163690222483
12403259 415 17775281694356197481
12500047 106 18343016709623639694
12788726 201 17607542507074168251
13140716 1 18122349240730805315
13538477 17 18113894987448151258
13583140 156 17914584273388756178
15219456 202 17417807374327064866
15375358 24 17846774113600256152
16752209 62 18408602599943266935
16945 1 18338517547008657319
18186145 218 17846226527034931523
19049666 15 17703237204295241714
19422 9 17603588564238534339
200 152 16515396400111903259
20279233 1 17703795829116408390
20510252 161 18343024389199069665
20600515 1 18412265064242816348
20645476 183 17676489492480255283
20645477 70 16343708694495484532
21639500 275 15482663619754916546
22112679 90 18040433325651553132
2255824 54 16443347589793857202
23175994 123 16988294139399965520
23402539 116 18341607118309913845
23419403 2 16975837918530173133
23526113 38 17274548603131074886
23557571 272 18202004360398643153
23559900 14 18272655606598698174
23598291 2 17530971327335008686
350125 39 17690005535775819977
474 4 16589160505306273404
495365 180 17559946641366257079
6049 1 17632026315783411969
633830 44 17846494790861395441
7364860 26 17910953548281066423
7615 1 17676478488636366741
77492 1 17676203593518002307
81228 2 18271257066162361313
8272917 22 16443343126826990539
88987 49 18411134779105318374
90316 7 18115571687115570753

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
8.09
2.14
1.83
0.38
0.65
0
-2.36
0
-2.79
0
3.35
-0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.841

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$