1539
  -OEChem-09292105043D

 25 27  0     0  0  0  0  0  0999 V2000
   -4.4868    0.2637    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    1.8222   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.8357   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.4908   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.8984   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -0.4521   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    1.1079   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.5622   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.2425    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -1.4753   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.0276    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -1.2941    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.2109    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -1.1344    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    2.4358    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    2.4365   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    2.1322   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -2.5876   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.2798    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -2.5182   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -2.1282    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.4490    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -1.9199    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    1.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -0.5152    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1539

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.9
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 -0.15
17 0.15
18 0.15
19 0.15
2 0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
3 -0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
5 2 3 4 5 6 rings
6 3 4 7 8 11 12 rings
6 5 6 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000060300000001

> <PUBCHEM_MMFF94_ENERGY>
57.5545

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.536

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410290302624854122
10608611 8 18410288125097962548
10967382 1 18410575071926077958
11132069 177 18411412934219865944
11471102 20 18410570686627162940
11769659 78 18411694404754065510
12032990 46 18410017623699116826
12251169 10 18412826884492588464
13221675 6 18409730664033312475
13296908 3 18408044034676577794
13380535 76 18411419518194130246
13571099 22 18412826880202908927
14115302 16 18041290923330907878
14144814 61 18411702075507458634
14325111 11 18410855460138893184
15196674 1 18410575114733170215
15219456 202 18410575123344197402
15442244 35 18267585698010576322
15536298 74 18343019999800294232
16945 1 18338797921951338372
17844478 74 17967255282278821797
18186145 218 17821442469481929542
18522853 276 18342173358282162720
193761 8 17690280829893294760
200 152 17988917890613253815
20201158 50 18411138030395619818
20510252 161 18201156538160202881
20528008 55 18413385445131851563
20645477 70 18412261705578228567
21267235 1 18410865343011803978
21501502 16 18338797934809814630
21501925 9 18410283697318600194
2334 1 18338517542375917506
23402539 116 18201992210352868501
23402655 69 18341605993540263157
23463225 33 18409448081239778630
23552423 10 18261675986035343238
23559900 14 18413386541034275320
2748010 2 18410855481845747446
3312278 4 18411142479939404210
335352 9 18122626041780537756
34934 24 18411692214441933906
5104073 3 18410574019537622731
528886 8 18411414033699923154
53812653 166 18271239525468425640
69090 78 18342171172465646823
7364860 26 18270118045225608504
8809292 202 18260834825185813666
9709674 26 18411705408444927934

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.43
1.75
0.61
1.42
0.01
0
0.35
0
-0.28
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.992

> <PUBCHEM_SHAPE_VOLUME>
151.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$