40474
  -OEChem-10171906533D

 22 23  0     0  0  0  0  0  0999 V2000
    0.5310   -2.7179   -0.1073 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    2.7182   -0.1080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    0.0009    2.5965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    2.6649   -0.0754 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -2.6659   -0.0754 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -0.0002    2.3989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -0.0005   -2.9566 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    0.0003   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.0006   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -1.2080   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    1.2080   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    0.0005    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.0005   -1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    1.2075   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -1.2084   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    0.0002    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    0.0001   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -0.0006   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -0.0001   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.0005   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -0.0010   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -0.0005   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40474

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 0.18
13 -0.15
14 0.18
15 0.18
16 0.18
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
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 8 10 11 14 15 18 rings
6 9 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>
00009E1A00000001

> <PUBCHEM_MMFF94_ENERGY>
53.7863

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17561081384753141391
11582403 64 16958107120473638757
11640471 11 17559698224737071329
11725454 13 17316724902435805277
12236239 1 17703792513385655965
12553582 1 18268718199609778774
12596599 1 17846499197028330478
13009979 54 17561362846781913166
13134695 92 18335696088523395958
13140716 1 18266741471318736224
13464514 151 17461983385283874965
13538477 17 16988847146424877699
13583140 156 18201452414810720553
13965767 371 16264934020619738370
14787075 74 16626837512814361344
15219456 202 17967816067315427245
15309172 13 18336835298138321216
15842332 3 17703790322962943191
16945 1 18410852165935718564
17357779 13 18262234392282598420
1813 80 17914070702674739750
18186145 218 18341899610172994814
18219364 16 18190741036372223804
19049666 15 17676481696850498665
19422 9 17775846808962846263
200 152 18200018556589211303
204376 136 18193278722584610572
20510252 161 16443354190926683917
20645477 70 18335128783014512398
20691752 17 17917135204146329408
21041028 32 18196949781087059808
21065201 7 16298104263542379826
21639500 275 18339636840886410260
21756936 100 17700717291454422848
22112679 90 17418373571381321905
22182313 1 17821728342547102732
22943178 12 17676488341133205007
23175994 123 18187653431627341062
23419403 2 17968106295403747715
23526113 38 17967242096581614377
23557571 272 17022623074230818293
23559900 14 16660917773898433282
23598288 3 17275114937819451231
23598291 2 17917994962230903405
23728640 28 15382463583212848843
238 59 18118094043987668423
2748010 2 18113336414309075804
3286 77 18116173141592751683
350125 39 17472707295952260656
4340502 62 18197804243846379971
474 4 18128538356743848624
57527295 17 17752467781826725431
6049 1 17676496024871869797
633830 44 18058187174676823940
7615 1 17703782617791691881
77492 1 17703791418205918821
81228 2 17544183888310055016

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
7.14
2.54
2.12
0.4
0
0.1
0
-0.61
-4
-0.18
3.91
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.443

> <PUBCHEM_SHAPE_VOLUME>
231.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$