5283321
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.3929    0.8663   -0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.1460    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.5448    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -0.1605   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.3275    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    0.0664    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -0.8132    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.3223   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    0.9564    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -0.7328    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.6040    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.7083   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -0.9971   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.4309   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.3855    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    1.1282   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -1.8788    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -1.0995   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283321

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.14
3 -0.29
5 -0.15
6 -0.15
7 -0.14
8 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509DF900000002

>  <PUBCHEM_MMFF94_ENERGY>
5.0554

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 8790885168303552575
11062470 55 14836405843328864074
12932764 1 16443613692507543914
14325111 11 18411697720468753138
14390081 3 18410847781101287041
177051 138 12535355579963521124
190213 19 16805602577120549482
20645477 70 17417817218914574550
20651381 32 17489588965403424922
3248919 1 17095515227579949242
5460574 1 18412822507920972427

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.86
0.83
0.76
0.53
0.01
-0.04
0.2
-1.32
-0.26
-0.01
0.37
-0.02
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
291.669

>  <PUBCHEM_SHAPE_VOLUME>
100

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
