62805
  -OEChem-09042105123D

 23 25  0     0  0  0  0  0  0999 V2000
    0.2310    1.5790   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    1.1248   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    0.3870    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -0.5729   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.8598   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    0.7317   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -1.6086   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -1.4528    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.3040   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616   -1.2580   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.0223    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    0.3359    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.0879   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    2.5878   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -2.6517   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -2.5155    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    2.3614   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -2.0364   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -1.7573    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    0.6489    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    1.3667    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -0.2769    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62805

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.41
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.4
23 0.4
3 -0.9
6 -0.15
7 0.11
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0000F55500000001

> <PUBCHEM_MMFF94_ENERGY>
37.7924

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.722

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410853248357174162
10608611 8 18410569604364352748
10967382 1 18410573963840352834
11132069 177 18411694409212361880
11471102 20 18410852157335254084
11769659 78 18411412934135684126
12032990 46 18410017632304914658
12251169 10 18411697677740554786
13221675 6 18409730664049182202
13296908 3 18335986449249722442
13380535 76 18411699893653951383
13571099 22 18413671300848668582
14144814 61 18411700980311929650
14325111 11 18410855481608357472
15196674 1 18410855490203703238
15219456 202 18410576222876969666
15442244 35 18267585693715635018
15536298 74 18343021099364695506
16945 1 18338517546575848324
17844478 74 17894916213264144229
18186145 218 17821723940253376182
19591789 44 15749530077020246728
200 152 17989199365553067191
20201158 50 18411982446783361430
20510252 161 18201157637698204425
20528008 55 18413666920103293971
20645477 70 18412543180523329687
21267235 1 18410865347248781482
21501502 16 18338796831056012542
21501925 9 18410282606449732498
23402539 116 18130779037013467181
23402655 69 18341887464232549533
23463225 33 18409166606289493702
23552423 10 18261111915237966870
23559900 14 18341891896970841722
2748010 2 18410856602800621638
3312278 4 18339366360888768922
34934 24 18411410735170294938
5104073 3 18410292544545100811
528886 8 18411414033747415410
53812653 166 18271239521215604400
57096353 35 18266459991282290974
69090 78 18342171172460378567
7364860 26 18342738572158336408
8809292 202 18261116295941462010
9709674 26 18411705412761020230

> <PUBCHEM_SHAPE_MULTIPOLES>
273.17
6.42
1.65
0.6
1.42
0.13
0
-0.04
0
-0.23
0
-0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.509

> <PUBCHEM_SHAPE_VOLUME>
141.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$