5364578
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.3657    1.3264    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.1769    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.1226    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.2167   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.8862   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.0516    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    0.2318    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.9945   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -0.0519    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    0.5810    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -1.8707    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -1.5365   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    2.0629   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    1.6241   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.8065   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -1.5508   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    0.7416    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -1.1535   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -0.8459   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.8769    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364578

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
14
16
6
15
13
12
1
4
10
5
7
3
11
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
16 0.15
17 0.15
3 0.14
5 -0.29
6 -0.14
7 0.49
8 0.06

>  <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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0051DB620000000E

>  <PUBCHEM_MMFF94_ENERGY>
9.8076

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18342454880524469607
12932741 1 17023193729276563946
12932764 1 17240762839523089507
14325111 11 18412544314526090138
14390081 3 18342174474952560584
19973954 147 18409452444678806860
21040471 1 18341611555417318674
23235687 12 18335698291277252623
23552423 10 18338798909846888791
29004967 10 12175618477810290486
3248919 1 18334850623673348323
369184 2 16805318907542144715
5084963 1 18412824677122160458

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.44
1.36
0.73
0.35
0.12
0.02
0.68
0.25
-0.01
0.12
-0.15
0.03
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
290.177

>  <PUBCHEM_SHAPE_VOLUME>
101.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
