5363140
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.9114   -0.8081    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.1892    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    1.1314    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -1.0270   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.0727   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -0.3397    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.0508    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.2107   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -0.7510    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    0.9499    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    1.7329   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    1.7286    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.9847   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -0.5089   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -1.2430   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.6301   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.9367    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    1.5244   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.0269   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    2.0267   -0.3372 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  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  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>
5363140

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
16 0.15
17 0.15
2 0.14
5 -0.29
6 -0.14
7 0.49
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 3 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>
0051D5C400000004

>  <PUBCHEM_MMFF94_ENERGY>
8.7224

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18113895017708198625
12897270 3 18408601439953593119
12932741 1 18410854334920628900
12932764 1 18261395516012538067
14325111 11 18410854369211756419
14390081 3 18260822683397481713
15310529 11 17703790327358189005
19973954 147 18411419492503538680
20653085 51 18337397024110797081
21040471 1 17603586305106621410
23552423 10 16951403217690403635
29004967 10 18060700589226764914
3248919 1 17846211133534545578
5084963 1 18334867103446837346
5460574 1 10087647000185230187

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.82
1.18
0.85
0.27
0.2
0.08
-0.04
0.28
-0.23
0.1
-0.08
0.02
0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
290.556

>  <PUBCHEM_SHAPE_VOLUME>
102.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
