91719
  -OEChem-10171906503D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.2852    2.7183   -0.1284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -2.7182   -0.1272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -2.6656    0.2290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    2.6658    0.2301 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2323    0.0000    2.0787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    0.0000   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    0.0001   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    1.2080   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.2080   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    0.0000    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -0.0003   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -1.2082    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    1.2081    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    0.0000    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -0.0001    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.0001   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    0.0001   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.0000    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.0005   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    0.0001    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.0001   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.0002   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91719

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.18
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
5 -0.18
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001664700000001

> <PUBCHEM_MMFF94_ENERGY>
49.295

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17967249788925784651
11132069 177 18411136896603459473
11582403 64 17124466322327818072
11725454 13 17200195241588483136
12236239 1 17676491652837716468
12553582 1 18193286401754287091
12788726 201 18116726298762625987
13083527 12 17696452358589962327
13140716 1 18267030642771346387
13538477 17 18187367605912218876
13581323 91 18410009978937080214
13583140 156 17916847081145871482
13878862 14 16607733034917344249
14178342 30 18409728430808632715
14420673 8 17977653226932364570
14614273 12 18261107414381324909
15219456 202 17561082505829022996
15375358 24 17917420995654998488
15375462 189 17895201050946988216
15669948 3 18334583455248349614
16752209 62 18408608084368597143
16945 1 18410581682355266365
18186145 218 17846227604860680752
19049666 15 17773890704941806598
19422 9 17821729450833573634
200 152 16588296215693259514
20510252 161 18271534177246330505
20600515 1 18340480089180743112
20715346 28 17703794729694314868
21065201 7 18341337721166452070
21452121 199 17907012134128805575
21650355 55 18337095847913202601
22112679 90 17967533467268450724
22149856 69 17543363657755063281
22943178 12 17918281934813251638
23184049 29 18194119852905204079
2334 1 17906740546520147211
23366157 5 17681837637323384837
23402539 116 18271229621120918775
23419403 2 17830417894695423789
23526113 38 17560793290983687256
23557571 272 18273221884640239676
23559900 14 18271532975341303038
23598291 2 17676777530293231358
23598294 1 18408041822942234002
2748010 2 18270134404750686567
350125 39 17545331773949082277
43471831 8 18335419041242112971
495365 180 17273402886034112422
573450 72 18260260845988108002
58807428 26 18190739726538879507
5902787 121 18264772236517302737
6049 1 17703242774973280648
7097593 13 17897992552483558754
7364860 26 17766279773595553823
7615 1 17821729463633962708
77492 1 17676211277325160846
81228 2 18340781428333101427
84936 182 17479736014169298529
88987 49 18410579465677576548
90316 7 18187075110018330292

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
7.03
2.77
1.31
2.96
0
0.06
0
1.84
-3.92
0.11
2.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.51

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$