5280569
  -OEChem-06042102443D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.2094    1.0756   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    2.2384   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    0.6731    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    1.2441    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.1329   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.2541   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.8802   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.9127   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.0949    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -1.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -1.2981   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -0.9343    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.5368   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -2.9983   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -2.7989    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -1.3645    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    2.6073   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -0.0251    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280569

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.18
11 -0.15
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.45
2 -0.53
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 10 12 13 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0050933900000001

> <PUBCHEM_MMFF94_ENERGY>
39.1444

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571807714107193
10967382 1 18338517426221740551
11132069 177 18410849954407362872
11206711 2 18338237188206317022
11471102 20 18338511941981117837
12382932 28 18411697664634094058
12423570 1 11130269389776994086
12524768 44 18197785405444598807
13380535 21 18337966622509990671
13380535 76 18410289207498260423
13897977 150 18410570691185939221
14144814 61 18410855443148785323
14325111 11 18410855460143999041
14897335 6 18411694370568329031
15775835 57 18408045099886255565
16945 1 18338516459838592999
17990270 104 18411419509693827434
193761 8 17617940678620705120
19973954 147 18338237175500736755
20201158 50 18411135835672567343
21501502 16 18409443691604191799
2334 1 18050287260565942637
23402655 69 18269824355757261565
23463225 33 18335134259514500530
23552423 10 18335420230899905423
23559900 14 18343309180687091900
2748010 2 17474109177329841382
5084963 1 18058454381397364458
528886 8 18411132528526540138
53812653 166 18342171180965793824
63268167 104 18411422769531450075
7364860 26 18270680836291724038

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
4.64
2.04
0.59
0.62
0.02
0
-1.08
0
-0.12
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.937

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
