11033651
  -OEChem-03232320293D

 34 37  0     1  0  0  0  0  0999 V2000
   -1.2051    2.3875   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    1.9088    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044    2.8783   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    0.5437   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    0.0635   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.3405   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -0.8953   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -1.7207    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    1.5250   -0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7984    0.6031   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -2.2525    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -2.6642    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -0.5223   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -2.1172    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    2.0459   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    0.1895   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -1.1665    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -0.3807   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -0.3078    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.0222   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.0509    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    0.1938   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.7361   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -3.0068    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -3.7289    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -3.1708    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    0.9080   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838   -1.4842    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.5445   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.4166    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    2.6351    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    0.0861   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.2175    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007    0.5970   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11033651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
10 0.09
11 -0.15
12 -0.15
14 -0.15
15 0.63
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.15
33 0.15
34 0.45
4 -0.53
5 -0.14
9 0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00A85C3300000001

> <PUBCHEM_MMFF94_ENERGY>
75.9619

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268690798113511226
10411042 1 17977666738498517851
10493431 412 18196945379194221209
10498660 4 18338517426338194524
10646746 165 18412260615009469230
10759866 29 18187081703082786610
10906281 52 18335715914419514083
10967382 1 18050003290824870389
11132069 177 18342460352418533531
11578080 2 13612035831171280792
11640471 11 17604169089609224324
12011746 2 18412537730594543535
12107183 9 17683792221368522490
12173636 292 18337670802500507607
12236239 1 17676485064679884530
12390115 104 18199762353421882793
12403259 415 18060133250349614704
12403814 3 17385439908453449189
12553582 1 18337388361394109859
13140716 1 18194124242736587195
13224815 77 18410575050440678998
13402501 40 18201717401049311232
13862211 1 18337950203362091255
13965767 371 17534905173912857180
14386348 63 17846503655668392350
14420673 8 17831567692518408330
14739800 52 18191577769965786976
14790565 3 18338813246980817137
15042514 8 18264775535343245851
15196674 1 18338234856054964054
16087824 20 18411133625293900079
16752209 62 18408603664704636258
16945 1 18410291411254177251
17357779 13 18271793675165524943
17804303 29 18341049726386895835
19141452 34 17774726480024556815
200 152 15791724222172593542
20028762 73 17913494812091247047
20510252 161 18341897367925798683
20715895 44 17465645807050853133
20905425 154 18268711610776466847
21029758 27 18188777274545691435
21033648 29 17489294287676199992
21267235 1 18337678632569233843
2297311 6 18341060687148930862
23175994 123 17203613708932810952
2334 1 17978227493891682923
23402539 116 18340482360986009598
23557571 272 18271813427904754836
23559900 14 18199472078473680270
2748010 2 18122901195224992111
335352 9 18337951303364089503
34934 24 18337384947200635903
350125 39 18410295826581063761
469060 322 18263384576040086465
474 4 16807022150423698988
5104073 3 18337672997155170554
7097593 13 17536572037872592946
77492 1 17603585227386379958
7808743 9 18336828585284383216
9981440 41 18260551095493964203

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
9.2
2.61
0.94
7.9
0.54
0.02
0.6
-0.37
-3.14
0.01
0.94
0.06
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.932

> <PUBCHEM_SHAPE_VOLUME>
221.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$