6864876
  -OEChem-04192416433D

 30 31  0     0  0  0  0  0  0999 V2000
    3.2826    0.6848   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -0.4048    0.0051 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7306    1.6085   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -0.8983   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    1.3868    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.8838   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    0.0442   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    0.3500    0.0013 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0891   -1.2915   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306    0.9235    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567   -0.4175    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    0.4352   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -0.0579   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -2.7617   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176    1.9451    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.3893    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -0.2065    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -1.4955    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.6614   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839   -0.7614    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -2.1978    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069   -3.0498   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -3.3227   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -3.0519    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046    2.9593    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    1.8361   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    1.8352    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -2.4026    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.8897   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    1.7657   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6864876

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
16
11
9
15
12
14
10
5
8
6
4
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 0.17
11 -0.15
12 0.72
13 0.05
14 0.14
15 0.14
16 -0.15
17 0.22
18 -0.15
19 0.47
2 -0.52
20 0.15
21 0.15
28 0.15
29 0.4
3 -0.52
30 0.06
4 -0.62
5 -0.62
6 -0.46
7 -0.49
8 0.96
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
4 4 5 6 12 cation
5 1 13 16 17 18 rings
6 4 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0068BFEC00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9739

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16272205267414146107
10595046 47 18408323310861926980
10835480 77 18341607118347343545
10968037 39 18410855464955963621
11287383 113 18411419531627275112
11315181 36 17561363985137832489
12091667 2 16732983115561335165
12107183 9 17618504281182439264
12236239 1 18408041818868780132
12516196 113 17917708002417659297
12616971 3 16660652868372541239
13167823 11 18409165510904378931
14251718 22 18410575106222318026
14251732 16 18338516455991843288
14251764 18 18272373071023489009
14341114 176 18340493283039980421
14528608 73 18336270132525315228
15196674 1 18410573972272395654
17093844 174 18408881845831710905
17834072 33 18410013260344666500
17844677 252 18340494447103134001
19141452 34 18335422344619699805
200 152 18272932726014294915
20621476 66 18270967830681244417
20645477 70 18269837519552766958
20681677 155 18260547801728145459
21054139 6 18041275569092298290
21709351 56 18260543454635822516
220451 1 17967814925234025786
23081809 10 17894631478718368766
23402539 116 18187080663267924188
23402655 69 18410854347805680046
23536379 177 18408322168342623720
23559900 14 18343012311730239721
239999 70 18272375235687500294
26918003 58 18201718440236107441
300161 21 18335978697007586013
3004659 81 18335704880390542018
34797466 226 17845945116488362556
3545911 37 18411982442604373721
4073 2 18114467846218529762
4214541 1 18410855460624144389
42788 4 18410856560009165124
5104073 3 18410853256810082771
542803 24 17458348532812262612
559249 180 18336261267734005947
6327066 14 17972309622112487429
67856867 119 18261678193691433372
7062679 117 18409449215148353863
7495541 125 18131067182053192208
77779 3 18410856559877198895

> <PUBCHEM_SHAPE_MULTIPOLES>
348.5
16.75
1.99
0.58
9.8
0.81
0
-2.29
-0.02
-2.6
0
-0.08
0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.6

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$