78462
  -OEChem-10101915453D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.0013   -0.0005   -1.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -0.1764   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    0.1786   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    0.7105   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -0.7112   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -1.2587    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.2586    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.5152    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.5155    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.8744   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.8756   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.4541    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    1.4544    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.5672    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    0.5674    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -1.9665    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    1.9641    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    1.1977    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -1.1981    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    2.6083   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    1.5463   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    2.3801   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -2.3765   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -2.6124   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -1.5491   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -2.2979    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.2987    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -0.7196    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    0.7201    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78462

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
6
3
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.17
10 0.14
11 0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.08
26 0.15
27 0.15
28 0.15
29 0.15
3 0.08
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 4 6 8 12 14 rings
6 3 5 7 9 13 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>
0001327E00000001

> <PUBCHEM_MMFF94_ENERGY>
50.7691

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411701018929666410
1100329 8 15167983773863116969
11471102 22 18130790049019249130
11640471 11 15770060540059128713
12251169 10 18338517567934562555
124424 183 18337656526187444776
12500047 106 17823402821431106180
12670545 47 18340490057551137783
12932764 1 18343584048901574158
13294875 104 17038631714212708356
13296908 3 18412547578701352062
13538477 17 16588027917829057351
13581323 91 17676203584775015595
15219456 202 18413952780099202000
15309172 13 17775287183234834750
15375462 175 17531262637976782883
15653759 3 18334574646296922696
15775835 57 15770060540048572826
16752209 62 17022892459312492011
16945 1 18412546526196831924
17804303 29 18187370908552217363
17844478 74 18409169913235236337
1813 80 14635981250955216306
18219364 16 18131060558817956536
19049666 15 18194682570640195637
19422 9 15647060338960261299
200 152 17489010661269007391
20279233 1 18410291406500176671
20361792 2 15140953002101718103
20645464 45 18409443691772691619
20645477 70 17917141681014968854
20715346 28 18411418392906995428
21639500 275 17560785646089735952
22112679 90 16298391223160588420
23175994 123 17986122807512244222
232386 152 17095522932687896570
23402539 116 18261100903617092399
23526113 38 18125151633048702710
23559900 14 18187932720750853182
23598291 2 15213588823513402606
2748010 2 18338797810255659444
474 4 16414334840701017752
6049 1 18339651052859255436
633830 44 16845014632133746264
69090 78 18342450465746807095
77492 1 15769770234629650940
81228 2 18040722459151168205
84936 182 17035538788484043789

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.32
1.74
1.41
0.02
0
-0.13
0
1.7
0
-0.25
0
0
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.274

> <PUBCHEM_SHAPE_VOLUME>
168.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$