5281680
  -OEChem-04262416213D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.0832   -0.8374    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    2.6766    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228    1.8162   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    2.8753   -0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -0.4833   -0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -2.9401    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -0.6422   -2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -0.7986    0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.5415   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -0.6985    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.3067    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    1.7592   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    0.0164    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    1.5604    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    0.6222   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -1.8681    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.5490   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -1.7919    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -0.1783   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -0.0636    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.4526   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.3382    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -0.5326    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -2.8372    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -0.1184   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    0.0855    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -0.3990    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    2.4107    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    2.5536   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    0.4531   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -2.7020   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -1.1516   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.5657   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 21  1  0  0  0  0
  7 32  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281680

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.05
12 0.47
13 0.03
14 0.09
15 0.08
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 -0.15
23 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.53
8 -0.53
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
6 1 9 10 11 12 14 rings
6 13 19 20 21 22 23 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
998

> <PUBCHEM_CONFORMER_ID>
0050979000000001

> <PUBCHEM_MMFF94_ENERGY>
70.3766

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.867

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17916850406062280834
10319926 262 18197191717190553498
10411042 1 18265894851529038067
11046707 91 18409166623421831673
11370993 144 16917077624317486451
11552529 35 14475810074418805172
12107183 9 17468183450043833714
12236239 1 17676768687224405474
12403814 3 13398632740749741451
12553582 1 18407759248585881203
12616971 3 17168146706932385318
12788726 201 18188204299927702889
13140716 1 18339359772952476897
13288520 33 18410572890209181715
13544653 18 17561085817016764602
13675066 3 17917988412252744027
13862211 1 18410288125525152483
14386348 63 17917711284289403990
14790565 3 17764033463130459137
15196674 1 18337952393325511121
15961568 22 18264484152404640372
16752209 62 18334008367669877058
17138139 8 17532082985167741314
17492 89 17979070819221146479
17804303 29 18412260644847731449
17844677 252 18413392042354995624
18222031 100 18271805765182081815
19141452 34 17775282807048561535
200 152 16588021286621163336
20028762 73 18057321893671034575
20374829 77 18410574011158904623
21033648 29 17203313494918848938
21033650 10 18044962085941161580
21065201 7 18341891840788302234
21267235 1 18408326609792618315
2297311 6 18341337729618937750
23175994 123 17346599685929932833
23366157 5 17897725602812468764
23402539 116 18410005520523383990
23557571 272 18201155460603264312
23559900 14 18341324569681420056
3004659 81 18186518834380166478
314173 85 18272376381599210057
335352 9 18409726279900189325
3411729 13 18196082477383594224
4325135 7 18335983156027950468
474 4 16951423185790052012
5104073 3 18341333391644239673
559249 180 18187920625711477803
59755656 215 18412260602246393679
602551 16 18412823582158837546
67856867 119 18187930638103470132
7970288 3 18337387261519082978
8863177 126 17679596803078197691
9709674 26 18120090847567184171

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
11.75
2.29
1.04
5.59
0.72
-0.11
-5.21
-0.69
-3.02
-0.04
1.81
-0.18
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.595

> <PUBCHEM_SHAPE_VOLUME>
223.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$