247
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5757    0.7285    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3236   -1.1827   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    0.0769    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2119    0.8819   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -0.7965    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    1.0265   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -0.8042   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    1.5218   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    1.5271    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -0.1931    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.1364    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -1.6832    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    1.6442   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    0.4372   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    1.6504    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -0.2082   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -1.6939   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.1397   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
247

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
2 -0.9
3 -1.01
4 0.4
5 0.5
6 0.5
7 0.5
8 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000000F700000002

>  <PUBCHEM_MMFF94_ENERGY>
27.9304

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343861130174466920
18185500 45 18130496526469414806
20096714 4 18341049640171129564
21040471 1 18410855438706170276
23235685 24 18113335310402357580
24536 1 18040994076666056116
29004967 10 18334585658672138944
369184 2 16081359795569794648
5084963 1 18191870024497604785
5943 1 15722249437009622595

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.92
1.21
1.01
0.94
0.04
0
-0.73
0
-0.15
0
-0.47
0.35
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
270.55

>  <PUBCHEM_SHAPE_VOLUME>
96.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
