8588
  -OEChem-09292106153D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.5627    1.2287    0.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.4589   -0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.7450    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    0.2078    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.6373   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.9769   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    2.6259    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -1.3815   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    1.4229    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    0.2455    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -2.1866   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -0.7175   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    0.6641    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    3.3496   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -0.9657    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -2.1650   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    2.6866    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    3.1016    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.4599   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    2.4988    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    1.1732    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -3.1301   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    1.1736    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    3.3169   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    4.3993   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    2.8975   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -0.9704    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -3.0952   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467   -0.9866   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -2.4623   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.05
10 -0.15
11 -0.15
12 0.1
13 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.4
3 -0.15
30 0.4
4 -0.15
7 0.26
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
1 2 donor
5 1 3 4 5 6 rings
6 3 5 8 9 12 13 rings
6 4 6 10 11 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000218C00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5776

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18411419539832185222
10967382 1 18123469650656392059
11132069 177 18343297080619428914
12032990 46 18338520840884661043
13132413 78 18196094562898851189
13140716 1 18412267263202417795
13583140 156 14189287119518802895
14648413 74 17758675942351766147
15196674 1 18412826923216177715
15442244 35 18341617044132295995
15536298 74 18200595907879114882
16752209 62 18192416494481845067
16945 1 18338793416588595778
17804303 29 18343026553915288574
193761 8 17834677093661862195
19591789 44 17259918320769929875
19868273 325 18337389447693222921
20510252 161 18271523092062561104
20711985 365 18410010996617372132
21029758 27 18263094343498438427
21267235 1 18340216274755943699
21501502 16 18412553093576549168
21524375 3 17611189251856093377
221490 88 17831863821511601371
2334 1 18195808685300924659
23402539 116 18272080579155087935
23463225 33 18340207500205881542
23552423 10 17690842680625316655
23559900 14 18342170051879810384
238 59 16093723468949050317
2748010 2 18268425905019040423
3071541 158 18118960536707985469
3091708 16 9135807493470454433
335352 9 18340207367040653791
34934 24 18268137824361659451
427121 178 15764761873856688531
5104073 3 18341333370074555202
559249 180 17829045417112525834
6992083 37 18270698540246515185
7364860 26 17764027261044053185
81228 2 18408892814809108137
8809292 202 18408045125693521922

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
5.58
3.06
0.69
2.31
2.26
-0.04
-3.19
-0.06
-1.18
-0.52
-0.07
0.21
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.829

> <PUBCHEM_SHAPE_VOLUME>
172.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$