267626
  -OEChem-04252408533D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.2902    1.2583   -2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.2752    1.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613   -0.6311    1.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    2.3930    1.3770 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7059    2.2254    0.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.3046   -0.4635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -0.9445    1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    1.7631    0.6113 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.2759   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.0120   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    0.2232   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    0.4765    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -1.5289   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    0.5907   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.7927    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -0.0329    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -2.0380   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -1.2900    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.4377    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.7969   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -2.1239   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.5169    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.6818   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -1.4885    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -3.0169   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -1.6870    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
267626

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.03
11 -0.18
12 0.13
13 -0.15
14 0.62
15 0.62
16 -0.15
17 -0.15
18 -0.15
19 0.69
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
24 0.37
25 0.15
26 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 10 14 15 19 rings
6 9 12 13 16 17 18 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>
5

> <PUBCHEM_CONFORMER_ID>
0004156A00000001

> <PUBCHEM_MMFF94_ENERGY>
66.4544

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18343580737713715420
11582403 64 16605112155155999580
11640471 11 16702022044854635440
12236239 1 16559029385426380054
12403814 3 16845291597404813051
12633257 1 18337949090669825354
12716301 132 17386553687730772317
13134695 92 18200582610739559212
13538477 17 15554445193234819047
13581323 91 17167861967379843486
15219456 202 18335978739920381268
15375462 478 17560810887554356657
15653759 3 18186517700382206085
15775835 57 15985105214753288354
16752209 62 16370717145860757475
16945 1 18131062732335074644
17804303 29 17894635837751562479
1813 80 17130447696196044830
19049666 15 18190170200721385260
19422 9 14996283574455904222
19765921 60 16700048498871206456
20510252 161 17822014194243440845
21041028 32 18130795499185574824
21120745 212 15743321890984300388
21639500 275 18059281167055015164
22112679 90 16128649777684820761
23175994 123 18340771416922531598
23184049 59 17917710175998002686
23526113 38 18192132807760617926
23559900 14 17822010900024422742
2748010 2 18187352234029094469
31174 14 18341056293064869609
3286 77 18411428310419076283
474 4 17631439236941222472
6049 1 18333448724983932445
7615 1 16701724030059101125
77492 1 16630235970095882982
81228 2 17694509144066796168

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
6.91
1.93
1.48
3.25
0.88
0.33
-1.75
-1.5
-1.8
-0.33
0.93
0.15
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.46

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$