5881
  -OEChem-06042102313D

 49 52  0     1  0  0  0  0  0999 V2000
    5.0456    1.0387   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779   -0.0883   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.4493   -0.2872 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6423   -0.7776    0.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0784   -0.7229   -0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8037    0.5675    0.1592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6316    0.4701    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6160    1.7924   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    1.7357   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.8383    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -2.0818   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -0.9288    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    1.4525   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    0.2195   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -1.2849   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.0444   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    0.7926    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.9351    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -1.0207    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702    1.3785   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -0.0443   -0.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2108    0.3002   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.7470    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.7343   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.1202    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    2.5768   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.6416   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    2.6843   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.7853   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -2.0208    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.9066    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -2.3214   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.2456   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    2.4861   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -1.5770   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.5917    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -3.0054   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.8549    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    0.0004    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    1.7297    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    0.8591    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.3366    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    1.9844    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -2.0366    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -0.8273    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    1.7476    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    2.0491   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -0.3443   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1817   -1.0003   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5881

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.14
12 -0.28
14 0.45
15 0.06
16 -0.29
19 0.14
2 -0.68
21 0.28
37 0.15
49 0.4
6 0.06
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000016F900000001

> <PUBCHEM_MMFF94_ENERGY>
59.4451

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489874851359138474
10498660 4 18334859394281494436
10967382 1 18410012121999043462
11132069 177 18411975896836688539
11471102 20 18410012135147585598
12011746 2 18412831278597657926
12236239 1 17917713487618163309
12403259 226 18410848854796014901
12403259 415 18341041961107669233
12592029 89 18187359905304954443
12788726 201 17846226513802253840
13140716 1 18049436238523547562
13224815 77 18060138738663606513
13533116 47 17989207010204847094
14178342 30 18050829298867224386
15099037 51 18408885144203005279
15196674 1 18409449154707354583
15536298 74 18342173366893131146
1601671 61 18333732420664476404
16945 1 18194113238397196358
17349148 13 18131068225476874799
18186145 218 18272090474353438889
19862831 5 18413106147566513871
200 152 18060699485778839861
20645477 70 18339643339462320006
21029758 11 18343021094716599289
21033648 29 18341600512887972785
21267235 1 18410301284803878551
21279426 13 18266458694038617719
221357 26 18411976945357536469
221490 88 18263088871335706491
23402539 116 17988638584452563967
23402655 69 18341894082302184462
23557571 272 18058456576173515423
23559900 14 18200871885218714968
2748010 2 18411140212265393054
2871803 45 18335985294283139478
296302 2 16877663473940868320
3004659 81 18260268504511148934
3286 77 17775279418413836202
335352 9 18337390409628812631
34934 24 18409444830260914822
350125 39 18410296887443234549
3545911 37 18411702105830731414
4214541 1 18408886209286433317
474 4 16444483471178595436
495365 180 17489294326668703786
5104073 3 18409449159012833177
69090 78 18341890805432301431
9709674 26 18336548334183240003

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.62
2.07
1.01
2.55
0.41
0.43
-0.28
-1.62
-0.34
-0.13
-0.14
-0.31
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.487

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
