18458
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.6698   -1.5480   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.5262   -0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -0.1987    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -0.5468    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    0.3112    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -0.1530   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    1.8082    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.1992   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.7537    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.9562    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.6196    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.6221   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -1.1129   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    0.0699   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    2.1561    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    2.2467    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    2.2101   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.8662   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  3  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18458

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
18 0.5
2 -0.57
3 0.14
4 -0.29
5 -0.12
7 0.14
8 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000481A00000002

>  <PUBCHEM_MMFF94_ENERGY>
8.7076

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408891736835269364
12932764 1 17632859724375507531
14390081 3 16226041198080003271
20651381 32 18260823774551140663
20653085 51 15430331169676983311
21040471 1 17690565603468517160
23552423 10 18117567236094592402
29004967 10 18336273408878246410
5460574 1 9079122145914852859

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.81
1.35
0.74
1.37
0.35
0.02
-0.57
0.76
-0.54
-0.04
0.35
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.726

>  <PUBCHEM_SHAPE_VOLUME>
96.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
