68827
  -OEChem-04232408043D

 42 45  0     1  0  0  0  0  0999 V2000
   -0.4252   -0.6113   -1.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.2966    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.5145    0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -1.9136   -1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -1.7230    0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    0.2179   -0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1855    1.3234   -0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3016    0.8085   -0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8010    2.5229    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0232   -0.5876    0.9278 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6603    1.9621    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    0.7824    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    3.0536    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -0.3230   -0.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8713   -1.6894   -0.0476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9166   -0.6370   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    3.6752    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -1.2026    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    0.1884   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -3.0359    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    1.7028   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    1.2244   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    2.1866    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.0728    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    2.4140   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.6037    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    1.4602   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.8092    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    3.8461    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    3.5112   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -0.9953   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -0.8890   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -0.6443   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    4.0140   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    3.3801    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    4.5304    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.6475   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.8615   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    0.7153   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -2.9755    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -3.4025   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -3.7891    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68827

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.56
14 0.06
15 0.56
18 0.66
2 -0.56
3 -0.43
4 -0.28
5 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 5 acceptor
6 3 6 8 10 14 18 rings
6 6 7 8 9 11 13 rings
9 1 2 4 6 7 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
00010CDB00000001

> <PUBCHEM_MMFF94_ENERGY>
72.4844

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.467

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339372863458815860
10863032 1 18336826493302370639
10948715 1 17905335021960922737
10967382 1 17546728608861182069
1100329 8 18337382747792362649
11578080 2 17059763546240985945
11680986 33 18197495349508196541
12423570 1 12930861551545724669
12491281 212 18191035507914320680
12553582 1 18411702101377794399
12788726 201 18411986823254510467
13027679 85 18337116773157509165
13140716 1 18339078297495412961
13538477 17 18334858269042000990
14223421 5 17832422377686799667
14617773 55 18261675870313968858
14787075 74 17903086869165003980
14790565 3 18124332522709509177
14817 1 14659090223079173596
15001771 113 18335983159304455287
15076042 46 18266177227746858182
15375462 189 18261684756263746194
15906896 17 18198054790198855359
16752209 62 18267862774729857341
16945 1 18411702045521795711
19591789 44 16537362086956207126
19868273 325 18340214067179066382
20510252 161 18199752431699178401
20905425 154 18198346341063763020
21041028 32 18124331633782173321
21524375 3 17551783725149575492
21731228 192 17764864697951391248
22344851 341 18124031501203947153
23184049 29 18411133675240538548
2334 1 18122625221536911253
23402539 116 18127109902102219109
23419403 2 16385005406389385858
23557571 272 18201432520590867682
23559900 14 18341333302288475012
2748010 2 18197210562768822469
34934 24 18340764956880398108
427121 178 17053018849848167977
58807428 26 17546724855054335185
589210 1 18266173018805482573
6438718 38 17916867907220749973
7364860 26 17837214044812193375
7832392 63 18340771562967126875
81228 2 18342454785956087457
90525 40 18050567343914921855

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
4.42
3.72
1.08
1.82
2.7
-0.05
-2.25
-0.43
-1.65
0.88
0.25
-0.34
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.765

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$