5282708
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.2242    0.4126    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -1.3056   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -0.6392    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.0392    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.9730   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.3820   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    0.3259   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -0.1094   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -1.2114   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -1.3762    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    0.0732    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    1.6978   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    1.4864    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.2847   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168   -0.2209   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    0.8886    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    1.0426   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -0.2813    0.4051 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  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  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
  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>
5282708

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
8
9
6
7
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
11 0.15
14 0.15
18 0.5
2 -0.57
3 0.14
4 -0.29
5 0.2
6 -0.29
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509B9400000003

>  <PUBCHEM_MMFF94_ENERGY>
2.17

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18202282507065700377
12932764 1 17632573864247860325
14325111 11 18411420618164271655
20201158 50 18333450941107890227
21293036 1 9439403562237522114
29004967 10 18408044017733890520
3248919 1 18041002868722541405
5460574 1 8718831980944164329

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
5.64
0.99
0.66
2.24
0.12
-0.01
0.05
0.41
-0.27
-0.05
0.04
-0.02
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.079

>  <PUBCHEM_SHAPE_VOLUME>
97.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
