38876
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.6020    0.0364    2.5887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -2.8228   -0.1481 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    2.3854   -0.1279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    0.4942   -0.3069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    0.0431   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.1023   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    0.1157    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.1106   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -1.3556   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    1.0547   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    0.2555    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.2503   -1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.9584   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -1.4518   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    0.3228   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -0.2947   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.0556   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    2.0352   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    0.3120    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.3012   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -2.4204   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -0.3849   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38876

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 0.18
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
7 0.18
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 8 11 12 15 rings
6 6 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000097DC00000002

> <PUBCHEM_MMFF94_ENERGY>
43.822

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15625943187367585657
11132069 177 17167583812760960317
11471102 20 18409729534731135932
11543360 7 18412254060947411053
11725454 13 17026801265576754412
12119455 92 18187640336367059352
12236239 1 17703789193402316508
12592029 89 18335697200382427003
12633257 1 16298664009730305884
13538477 17 17489577974619180975
13581323 91 15068339012251444573
13760787 19 18131627890271016407
14115302 16 17703782617902559343
14251717 144 18412262800736678190
15207287 21 17748830674318090963
15219456 202 18040719172878538556
15309172 13 18336553788912693894
15342168 16 18263085577201740660
15375462 189 17560793300043477099
15775835 57 18273215330594012100
15852999 172 17095531655698234643
16752209 62 16415196703314454345
16945 1 18339077077783015238
1813 80 17771359569578309982
18175812 5 17822016414530458294
18186145 218 18342457045467542420
19049666 15 17460309958466385332
19422 9 17703512112245935975
19765921 60 18131062779316009706
19786989 88 18335693932064931655
19862831 5 17704355476250554516
200 152 18272647909716545103
20279233 1 17676492734858303650
204376 136 18337392755034253836
20600515 1 15123210131709500179
20645476 183 17774717662440347917
20645477 70 18337389340203353527
21499 59 18340768242778091564
21618674 25 18186801404526207721
21639500 275 18412538834264046940
21756936 100 17342696480139943096
2255824 54 18342459193099364126
228727 97 17418098723528547640
23048698 100 18202285792372887925
23402539 116 16660360398569845647
23419403 2 14786864331830468890
23526113 38 17679028101488073450
23557571 272 17168727291979495275
23559900 14 16660652830198077906
23598291 2 17702120083196193801
2748010 2 18263380225148881902
3060560 45 18411700950632612126
3286 77 18042120960136500302
4340502 62 18412268346177812779
474 4 18271805787052901440
495365 180 18336255790975392544
633830 44 18059031517601384220
69090 78 18040433304672738035
77492 1 17703791392425584974
81228 2 17686622755051030162
8272917 22 18270404867489032119

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
7.44
1.94
1.46
3.32
0.84
0.92
-3.39
-1.33
-2.43
-0.19
1.02
-0.09
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.773

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$