1839
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.1113   -0.4039    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -0.3050   -0.1053 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.9673    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -1.3607   -0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.7373    0.0446 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.1953    0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453    0.7156    0.2853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -0.9225    0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.6158    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    1.8045   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.1509   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.5070   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    0.2908    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.5830   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    2.7723   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    2.2003   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.7369    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    1.3955    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -1.8427   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976   -0.2651    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  3  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
1839

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 -0.15
11 0.22
12 -0.15
13 0.47
14 0.69
15 0.15
16 0.15
17 0.06
18 0.37
19 0.37
2 -0.52
20 0.37
3 -0.52
4 -0.57
5 0.96
6 -0.51
7 -0.37
8 -0.8
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0000072F00000005

>  <PUBCHEM_MMFF94_ENERGY>
38.4912

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.82

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18412541007185072305
11806522 49 18408604764537952480
12032990 46 18411140199549133740
13690532 89 18409448081002499243
14251717 144 18335138695946730850
14252887 29 17988932145715340678
14325111 11 18411138060660961401
14350558 41 18273219694127563534
14576447 43 18409728491017432502
15477762 27 18408042918343536524
177051 138 18272089404795818753
17834072 33 18411703222817913484
18186145 218 17458617952269466897
19422 9 18411706499740706153
200 152 18271802432804353197
20281475 54 18337393721481153000
20645477 70 18408321107564998175
20871998 22 18199474277174987486
21256008 61 18407478868878526504
21267235 1 18411709789263713711
21501925 9 18411975871372950280
221490 88 18190186873847790419
22485316 2 18337106774473436176
2255824 54 18262522601704946220
22959321 4 18410856602921999297
231179 274 10952058835575567538
23402539 116 17095799932778267860
23402655 69 18333730191365563581
23463225 33 18412826867307535631
42 15 18343022198675869753
5104073 3 18413110580442373121
7364860 26 18269272529300021344
8809292 202 18188494687046130227

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.71
8.46
1.65
0.61
3.82
0.02
-0.02
3.78
-0.03
-0.75
-0.05
0.07
-0.01
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.475

>  <PUBCHEM_SHAPE_VOLUME>
138.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
