82703
  -OEChem-05201314543D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.0002    3.3356   -0.1958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -3.3958   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.5097    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.5098    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    0.8982   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.8982   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1954    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5838   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -1.1946    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.1947    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    1.5830   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.5830   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -0.4992    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.4994    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.8878   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    0.8877   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -2.6589    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.2773    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -2.2774    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.6637   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    2.6637   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992   -1.0408    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -1.0411    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    1.4292   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    1.4291   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -3.0569    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82703

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.42
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.06
7 0.09
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
6 3 4 5 6 7 8 rings
6 3 5 9 11 13 15 rings
6 4 6 10 12 14 16 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>
0001430F00000001

> <PUBCHEM_MMFF94_ENERGY>
68.3333

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16897085540151945562
10608611 8 18409163303206831681
10967382 1 18410012130419971586
11132069 177 18410286995463268808
11471102 20 18409724028709805845
11680986 33 17977103783853724065
13140716 1 18337673022745495937
13380535 76 18336264557278008667
14178342 30 17834666107362385840
14614273 12 18116146675883097221
14790565 3 18338532892415856552
15042514 8 18408882962502595986
15196674 1 18409449184756288321
15309172 13 18411708694247318675
15536298 74 18342176665739250856
16945 1 18050286968460466393
18186145 218 18343309140982508832
193761 8 17689716363647723352
19591789 44 18410576192849544018
200 152 18201992245007927973
20028762 73 18058170720884557735
20510252 161 18343584019032306816
20645476 183 17823718531808437470
20645477 70 18336820876065454751
20739085 24 18191615010756675201
20905425 154 17980482260968685286
21267235 1 18409176505878037066
21501502 16 17905889171589248889
21524375 3 18408039615155327666
21634736 98 17911783984433884319
2334 1 18410012169069571393
23402539 116 18343010112653768782
23419403 2 16041602666152925024
23463225 33 18335138670060713632
23559900 14 18271250530061211980
238 59 17756662508944081061
2748010 2 18409730664033299476
335352 9 17977383837085314708
34934 24 18264763436646368904
43471831 8 18335981948213790554
5104073 3 18409448085250118145
528886 8 18410849949690435001
54173680 148 18048880989483950162
589210 1 17689997838613897548
69090 78 18340764939700509266
7364860 26 18125159329519580431
7832392 63 18195244640563151618
81228 2 17833536174027649323
9709674 26 18340773749042547334

> <PUBCHEM_SHAPE_MULTIPOLES>
345.85
5.59
3.19
0.65
0
0.32
0.01
-0.61
-0.19
0
0.39
0
0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.602

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$