67900757
  -OEChem-05092405093D

 19 19  0     0  0  0  0  0  0999 V2000
    0.0045    1.9126    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    0.6099   -1.1952 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9256    0.4773    0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    0.3042   -0.0755 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4127   -0.0148    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    0.5562    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -0.2580   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -1.4001    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -1.6432   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -2.2142   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    0.8111    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    0.8592   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -1.8667    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -2.2908   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -3.2929   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    1.4550    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    2.3609    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.5190   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    0.2516   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
67900757

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.18
12 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.45
18 0.15
19 0.15
2 -0.52
3 -0.52
4 0.91
5 0.03
6 0.08
7 0.13
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
040C155500000001

> <PUBCHEM_MMFF94_ENERGY>
40.6866

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18267021841940621983
13380535 76 18410006620283308203
14325111 11 18410573951240086201
14897335 6 18411691071996704271
15775835 57 18041002872896391044
16945 1 18413394241246037849
193761 8 17762899166435133649
20645476 183 17895770598255305086
21040471 1 18411140242277410042
23235685 24 18410570673958590705
23402655 69 18268977710566563821
23552423 10 17977670801468020699
23559900 14 18272100418215767724
241688 4 16680913238457106403
2748010 2 18339938046969635767
3071541 236 18262789782851381771
528862 383 18116143377195265491
528886 8 18411414003656140667
53812653 166 18343577460553474513
63268167 104 18270116804069302113
6333449 129 18272086149237060195
7364860 26 18056193562216011774

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.4
1.9
0.79
0.88
0.84
-0.06
-2
-0.46
0.15
0.01
-0.29
-0.12
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.896

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$