40478
  -OEChem-10171906533D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.7469    2.5347   -0.2189 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -2.9069   -0.1894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -0.0598    2.4085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    2.2759    0.0137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.1707    2.0556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -0.6299    0.1354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.2474   -0.8922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -0.1827   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -0.0770   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007    0.9647   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -1.4434   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -0.0124    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -0.0410   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    0.8520   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910   -1.5562   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    0.0884    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.0598   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824   -0.4086    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.1244   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -0.0902   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -2.5399    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.0864   -2.7417 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 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  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 14  1  0  0  0  0
 11 15  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  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40478

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 0.18
13 -0.15
14 0.18
15 -0.15
16 0.18
17 -0.15
18 0.18
19 0.18
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>
00009E1E00000001

> <PUBCHEM_MMFF94_ENERGY>
56.0946

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338798910137130237
11132069 177 18343579646807969781
11471102 20 15985104128553661440
12236239 1 17676206883367947214
12403259 415 17918273147083408016
12500047 106 18342739620045889430
13140716 1 18194406826094357027
13538477 17 17895473747153236779
13581323 91 18335415772750167462
13583140 156 18056730214732922416
13965767 371 17682114378993076973
14178342 30 18339081472056831081
15042514 8 18265623271962149383
15219456 202 17489584575878348072
16752209 62 18336256908178475383
16945 1 18410854394981677198
18186145 218 17775008968127687243
19049666 15 17703517575375615042
19422 9 17748824111586671218
200 152 16443340992502394949
20028762 73 17985274225571656919
20510252 161 18343306942207426657
20600515 1 18196637695756974873
20645476 183 17604151535767239667
20645477 70 15140947457599502778
21033648 29 17774996886437619857
21267235 1 18334590060960908807
22112679 90 17968085434905976580
23175994 123 16916797296329120056
23366157 5 17825955814722956267
23402539 116 18341894095150195949
23493267 7 18114190709232367995
23526113 38 17273423763980784902
23557571 272 18272378563427097036
23559900 14 18272095942421878566
23598291 2 17458899323903192520
2748010 2 18195254313299143839
350125 39 17617949028216970445
4072396 5 18261383439218739715
43471831 8 18335980866151297555
474 4 17024603415306528572
77492 1 17676205783893249158
8272917 22 16370998564839434595

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
8.75
2.1
1.6
0.47
0.13
-0.73
-1.15
0.16
-2.32
0.2
2.2
-0.04
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.787

> <PUBCHEM_SHAPE_VOLUME>
228.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$