3246938
  -OEChem-06042102433D

 43 42  0     1  0  0  0  0  0999 V2000
   -0.2961   -0.5448    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -1.6675   -1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    3.6190   -0.3304 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7970    1.7797    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.2345    0.3761 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2425    0.8261    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.4012   -0.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4259    0.2067    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -1.5274    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.5507   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.5647   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -2.4225    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -1.6582    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -1.5330   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -0.9310    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    2.3951   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.2049    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    0.4820   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.0276    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    1.7287   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.0410   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    0.4027    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.1159    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.5934    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -1.2802    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -2.1654    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -2.0652    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.3918   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.1428   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706   -1.1459   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    2.2330   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    1.1832   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.9454    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -3.1857   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -0.9363    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -2.3706    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.2043   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -1.6563   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -0.9176    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    0.5421    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -0.2438   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    1.2247   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    0.9956    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
3246938

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
12
26
25
9
7
10
18
16
8
27
17
13
19
6
23
3
15
4
24
22
14
5
21
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.06
14 0.66
16 0.91
2 -0.57
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 16 anion
4 12 13 15 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00318B5A00000001

> <PUBCHEM_MMFF94_ENERGY>
36.1576

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18197212770788441584
10906281 52 18338807706488348989
10922049 32 11815885769592934637
11132069 177 18409446977280631482
12011746 2 18409722967636677383
13132413 78 18340210691625227249
13140716 1 18193848256522073067
13549 16 10807930462172055106
14251751 93 10375866338460889067
14787075 74 18040720311403847690
14955137 171 18129398114284837618
16945 1 18409448111436483431
18785283 64 17971491816608342497
20344682 10 18334012753158994878
20600515 1 18041296369386394927
20671657 1 18125159595770798344
20723712 36 17917724499524056873
23419403 2 17896298329476756853
23557571 272 18191877716636202830
23558518 356 17259045299810949933
23559900 14 17828752946444511546
3250762 1 17549547301419036958
394222 165 16446770381854118198
44154327 71 18409450319429592220
537710 114 18335144206695661900
81228 2 17688606956895423357

> <PUBCHEM_SHAPE_MULTIPOLES>
341.97
7.73
2.86
1.25
3.19
1.92
-0.22
-0.97
2.09
0.93
-0.16
-0.57
-0.27
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.568

> <PUBCHEM_SHAPE_VOLUME>
212.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
