5420805
  -OEChem-10091912393D

 38 40  0     1  0  0  0  0  0999 V2000
    0.6536    2.0739    0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.1024   -1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -0.7770   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    2.4096    0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6812    1.7685   -0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8212    0.3288   -0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5023   -0.7562    0.1518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7618    1.7261    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    3.8807   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -2.0371   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    0.9695   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647   -1.0182    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -1.8805   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -0.5724   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -0.3408    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -1.5748   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -1.5246    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -2.7778    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    2.4055   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.1966   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -0.4241    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    2.4679    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    1.0725    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    4.3547   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    4.0774   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    4.3775    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -2.8348    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -2.3963   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    0.8339   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    1.5687   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -2.8205   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -1.1417   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -0.2453    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.8249    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -1.6519    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -2.5069    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -3.3158    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -3.4602   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5420805

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
10
8
7
6
3
1
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.3
11 0.14
12 -0.12
13 0.14
14 0.71
15 -0.29
16 -0.28
17 -0.3
18 0.14
19 0.1
2 -0.43
3 -0.57
33 0.15
34 0.15
35 0.15
4 -0.04
5 -0.05
6 0.38
7 0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 2 6 7 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0052B70500000002

> <PUBCHEM_MMFF94_ENERGY>
41.6972

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18267864990980337815
10967382 1 17835804475147597837
11578080 2 17751609200626494076
11680986 33 18269545216863003257
12382932 28 18196656194365604961
12553582 1 18410290294462245779
13132413 78 18268425913820218572
13140716 1 18341336660219878817
13538477 17 18261949631529513202
14081887 123 18267845251595547512
14251711 518 18197212774814168919
14787075 74 18044659934812533096
14817 1 8245488570100973333
15375462 189 18187652409478041155
15852999 172 17111823995723714069
16945 1 18266457594527151796
19868273 325 18411700984802140615
19930374 2 16961246973473909124
20510252 161 18056196869314300224
20559304 39 18265331896594892695
20905425 154 17982736577728021589
21041028 32 18267032828319122403
21160774 45 18265331716190279933
21634736 98 18336841886934833732
22112679 90 18340782510358735828
22802520 49 17772210629499567662
2334 1 18268428117175325645
23402539 116 18130216082569874047
23419403 2 16259183858712062773
23559900 14 18271525274602195006
2748010 2 18269825562115609093
31174 14 17976261562732652495
34934 24 18409727382783923241
4175511 71 18269275827481139095
427121 178 16769045847475770657
5939293 188 18269840972637400797
6438718 38 17917144984303722581
7364860 26 17909549802259451103
81228 2 18270673148078224537

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
4.79
3.74
1.15
0.87
2.91
0.22
-3.21
0.23
-2
0.44
0.5
-0.38
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.491

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$