8413
  -OEChem-04252400413D

 32 33  0     0  0  0  0  0  0999 V2000
    4.9223    0.3209    0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    0.3209   -0.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.3002    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.3002   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -0.8651   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -0.8651    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.8660   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.8660    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.4674    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    1.4674   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    0.3020    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.3020   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    1.4683    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.4682   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.1277   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -2.1277    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -1.7809   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -1.7808    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    2.3905    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    2.3905   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    2.3826    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    2.3826   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -1.9862   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -2.4472    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -2.9497   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -2.4471   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -2.9497    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -1.9863    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.5073   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    1.1774    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626   -0.5071    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    1.1776   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8413

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.9
10 -0.15
11 0.1
12 0.1
13 -0.15
14 -0.15
15 0.14
16 0.14
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
29 0.4
30 0.4
31 0.4
32 0.4
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 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>
000020DD00000001

> <PUBCHEM_MMFF94_ENERGY>
74.0782

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851062082157377
10616163 171 18339081595946510647
1100329 8 14447408963144768907
11132069 177 18334010610001637897
11471102 20 18343017783502282476
11615757 297 17489872669278342816
12032990 46 18410579482709616001
12236239 1 15770056137723093669
13296908 3 18410858758694914510
14252887 29 17417820534803133636
14866123 147 16902721047843973258
15196674 1 18410575088958364519
15219456 202 18412825789265404445
15309172 13 17346321522151565015
15375358 24 18410854364911689714
15442244 35 18198063569196495208
15536298 74 18413388713639042978
15653759 3 18335140899074815785
17804303 29 18337678507661293303
17834074 16 18410576188469842886
18175812 5 18411418444663004229
18186145 218 18040431070830671703
19141452 34 18341055202966446995
200 152 17775279469927128189
20201158 50 18412826875913287842
20279233 1 18410577287981399202
20281475 54 18410583885051100911
20510252 161 18340485552579376473
20645477 56 18261108556911456949
20645477 70 18130787807046743422
21267235 1 18410582781244622755
221490 88 18410300228679669666
22485316 2 18410573985151697986
22943178 12 18410569587104953025
23402539 116 18041271153596288190
23402655 69 18271237231945547941
23557571 272 18040429967251287724
23559900 14 18410290268734756822
26918003 58 18341891896116358072
2748010 2 18410289215956014597
2871803 45 18261668259637591227
3545911 37 18410856559655815228
4214541 1 18410011005270642665
474 4 15793154777416871260
5104073 3 18412262809284155746
69090 78 18341607123106027831
7364860 26 18264773344841203812
77779 3 18410857654856560484
8809292 202 18334862705590535779
9709674 26 18408889567745455219

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
8.82
1.97
0.7
0
0.55
0
1.4
0
0
0
0
0.03
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.58

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$