15664211
  -OEChem-04252415103D

 31 33  0     0  0  0  0  0  0999 V2000
    0.9342    2.6084   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -2.4753    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273   -1.5135   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    1.8968   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.8273    0.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    3.0767    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    2.0347    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    0.9502   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.3327    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.4416   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.4944   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.8317    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.3086    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    0.9354   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.7203    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    0.0486   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -1.2775    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -1.3851   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -1.8149    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    3.9871    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    3.1308    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    1.4288    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    2.2246    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -1.0352    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    1.9647   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -2.7593    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    0.3926   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -1.9671    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -2.0464   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -1.0133    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -2.7066    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15664211

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.47
11 0.09
12 0.09
13 0.47
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.57
19 0.06
2 -0.57
20 0.1
21 0.1
22 0.1
23 0.1
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.44
5 -0.54
6 -0.03
7 -0.03
8 0.11
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 11 12 14 15 16 17 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00EF045300000001

> <PUBCHEM_MMFF94_ENERGY>
93.8465

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18263918848296814546
104564 63 18413389821893482179
10616163 171 18341333275680206422
10967382 1 18120659290614971800
11132069 177 18265891359440648968
11578080 2 17631997750383487449
12553582 1 18270392918484144583
13140716 1 18264766558939796392
13583140 156 14764077700906588562
14178342 30 18266728104900560744
14617773 55 18342184383558247969
15196674 1 18408888404478763210
15442244 35 18264489477809886642
16945 1 18263935508474539800
17492 89 18339642239735018270
19591789 44 17113263239364823922
200 152 18410285947486090751
20261772 1 18267883712964509497
20510252 161 18342459248764874272
21029758 11 18339358681603385528
21041028 32 18339651152287126827
21267235 1 18409177618739063138
21501502 16 18336830797371226114
21634736 98 18339360871941696324
22112679 90 18117538653192687562
221357 26 18265032791668703463
221490 88 17758399956338868427
2334 1 18335423448104547808
23388829 49 18411136982412952780
23402539 116 18410849971550666054
23419403 2 17112342187775458193
23557571 272 18202569449778560382
23558518 356 18261119560374641090
23559900 14 18343011190997034840
25147074 1 18261399910370619748
2748010 2 18335424517583052988
335352 9 17760087315876356230
34934 24 18117558427132492697
5104073 3 18339355263558466106
6438718 38 18130795525202843295
69090 78 18195528095314440801
7164475 11 18412542085232491302
7471813 234 18128804421377349101
7832392 63 18194684765721905336
81228 2 18335701667280043400
90525 40 18200592497379871423
9709674 26 18411145727605015126

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
6.58
3.09
0.87
1.72
1.39
-0.14
-2.71
-0.4
-2.12
0.26
-0.4
-0.11
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.618

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$