63099
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
    2.7802    2.7444   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -2.7444   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.0000    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    0.0000   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    0.0002    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    1.2079   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.0000   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472    0.0000    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.0002    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -2.1499   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    2.1501   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -0.0001   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    0.0002    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -0.0001   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -0.0002    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -0.0003    0.0004 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  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63099

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <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 -0.15
15 -0.15
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
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 7 10 11 12 rings
6 5 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000F67B00000001

> <PUBCHEM_MMFF94_ENERGY>
44.2276

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18186795885783525701
10980938 120 18412542132635295912
11471102 20 18410011044225846860
11615757 297 18342740732199455377
12236239 1 17703791418580432619
12553582 1 18124319302879039990
13134695 92 18337102368053203660
13140716 1 18266456697501206682
13296908 3 17749111062979032419
13581323 91 14996275942378147097
13862211 1 18411133598828361238
14144814 61 18060138717505378507
14251717 144 18412260631952214998
14576447 43 18129366232985504807
15219456 202 18040715900377333013
15375462 189 18060137626293522330
15442244 35 18125445215364270809
15653759 3 17167860885069190345
16945 1 18410856564393660294
1813 80 17914630358208909958
18175812 5 17822009851894153101
18186145 218 18341618173814423724
19049666 15 17750224812386321941
19422 9 17917993901606050815
19784866 34 18126284374907519752
200 152 18272363179376118229
20279233 1 17749391459913690099
204376 136 18193556898773275800
20645477 56 17894345563019936749
20645477 70 18336819789069964023
20715346 28 17821730559045619749
20871998 22 18054512409353821814
21499 59 18195526115234303564
21639500 275 18340197600274765213
2255824 54 18342460344034307942
22854114 111 18412265072758579384
22943178 12 17967253104946589603
2334 1 17978228593334446612
23402539 116 15267339596341199625
23402655 69 18340762659436865773
23526113 38 18041834000481135090
23557571 272 17022901242288458901
23559900 14 16733257959229970538
25 1 18337111271499477876
2748010 2 18048606103561499724
3060560 45 18413670214834106750
474 4 18270395139203828160
6049 1 17822295647903440733
633830 44 18129679615226829876
7364860 26 18412826889336129924
7615 1 17846495911752654601
77492 1 17703791418559327111
81228 2 17329141378474539386
8272917 22 18341899550038340271
9981440 41 16622055831561940544

> <PUBCHEM_SHAPE_MULTIPOLES>
314.3
7.95
2.08
1.01
3.15
0
0
0
0
-3.42
0
1.12
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.364

> <PUBCHEM_SHAPE_VOLUME>
172.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$