641248
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.8755   -1.3206    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.8892   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    1.1621    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -0.5910   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.7000   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.1918    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.6480   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    1.2318    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    1.4655   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    0.6918    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    2.2412    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.7636   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.9859   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    1.1376   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -0.6258    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -0.1705   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   -0.4150    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -1.7310   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.9896    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  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
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
641248

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
7
14
17
4
10
20
1
18
15
12
19
6
3
5
16
13
9
11
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.15
15 0.15
19 0.4
3 0.14
4 0.28
5 -0.29
6 -0.29
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0009C8E000000007

>  <PUBCHEM_MMFF94_ENERGY>
1.2259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13758075251064425343
12897270 3 17967824889167710516
14390081 3 11746937611650004855
18185500 45 18045786680448196538
23552333 60 18272657869439853616
23552423 10 18334301971850665165
23552449 11 18059567031477688057
29004967 10 18336271239967533417

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.72
1.3
0.79
2.2
0.03
0
1.28
-0.37
-0.56
0.13
-0.13
0.05
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
243.615

>  <PUBCHEM_SHAPE_VOLUME>
90.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
