171
  -OEChem-04252423383D

 22 23  0     0  0  0  0  0  0999 V2000
    0.2513   -2.3699    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    2.1987    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.1250   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -1.2665    0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -0.8966   -0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.0338   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -0.0322    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    0.3633    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.1183    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    1.7453    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.5160    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -1.3215    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -0.1143   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.4476    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    3.1666   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -0.0028    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -1.4176    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    1.9770   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -0.0631   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -1.3788   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329   -0.8679   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    0.8592   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.3
11 0.45
12 0.87
13 0.55
14 0.15
15 0.27
18 0.4
19 0.36
2 0.03
20 0.36
21 0.4
22 0.4
3 -0.53
4 -0.66
5 -0.99
6 -0.85
7 -0.09
8 -0.18
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
17

> <PUBCHEM_CONFORMER_ID>
000000AB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.2079

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.003

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18408886209127963422
11206711 2 18263075539820614501
11471102 20 18410003347818610293
12032990 46 18410860957892275891
12423570 1 16115676318040172637
12524768 44 18193835066360982728
13380535 21 18047766076145317328
13380535 76 18051402161325212984
14325111 11 18337950211777413377
14648413 74 18121218946186234352
14911166 2 18409448072470619631
15219459 52 18335144240691429372
16945 1 18336822009461982715
193761 8 17905325482933114106
20201158 50 18343304756026803518
20645476 183 17603596252446440846
21040471 1 18120931977972647777
21501502 16 18122620823511349766
2334 1 18121215647719740755
23463225 33 18190173499557117922
23552423 10 18116712022280251468
23559900 14 18268439100298641644
2748010 2 18264203802017277347
5084963 1 18201999940861354617
528886 8 18410285913147243555
53812653 11 18411136952311297551
7364860 26 18199468951389666672

> <PUBCHEM_SHAPE_MULTIPOLES>
236.76
4.38
2.04
0.66
0.91
0.02
0.04
-0.7
0.64
-0.44
-0.08
-0.25
-0.07
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.835

> <PUBCHEM_SHAPE_VOLUME>
126.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$