11023554
  -OEChem-05102406113D

 24 24  0     0  0  0  0  0  0999 V2000
    0.0001    3.1127   -1.0991 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0003    3.1136    1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    1.4009    1.0988 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9666    1.4006   -1.0957 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9660    1.4007   -1.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    1.4018    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -2.0284   -1.0982 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9597   -2.0284    1.0977 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9606   -2.0280    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.0290   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.5141   -0.0013 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4456    1.1015    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4454    1.1019    0.0012 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.7262   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4418   -1.7265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0002   -3.1224    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0851   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.3876   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.3876   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -1.0072   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.0074   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.7047   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -3.6373    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -3.6374    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  8   1  -1   3  -1   4  -1   7  -1   8  -1  11   1  12   1  13   1
M  CHG  2  14   1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
11023554

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.52
10 -0.52
11 0.91
12 0.91
13 0.91
14 0.91
15 0.91
16 -0.9
17 0.13
18 0.13
19 0.13
2 -0.52
20 0.13
21 0.13
22 0.1
23 0.4
24 0.4
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 1 anion
1 10 acceptor
1 16 cation
1 16 donor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 8 anion
1 9 acceptor
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00A834C200000001

> <PUBCHEM_MMFF94_ENERGY>
102.0748

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266459802134911271
11206711 2 18265332996274916677
11680986 33 18411417301995858099
12382932 28 18410845577656613248
12553582 1 18122628515734791627
13140716 1 18410856516690415875
14178342 30 18341327885401369705
16945 1 18410856563935464937
20739085 24 18193586465253977059
20905425 154 18412829105344121670
21501502 16 18410855464423408423
22182313 1 18410855477324082791
23184049 29 18338230458409418626
2334 1 18410575119023090122
23388829 49 18125714840705351799
23419403 2 17253929590239683734
23559900 14 18198628727528589110
2748010 2 18410855464423382534
81228 2 18122623855668823922

> <PUBCHEM_SHAPE_MULTIPOLES>
364.17
4.73
3.71
1.03
0
0.56
0
-1.17
0
0
0
0
0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.891

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$