5364919
 OpenBabel05082101313D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5469    0.5606    0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.5006   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -0.7476    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.3258    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.8676   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    0.2281   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    1.3348    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    0.7559   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -1.6074    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -0.4824   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.0946    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    1.2469   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -1.8115    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.1383   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -0.1257   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    1.2445    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364919

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
13 0.15
16 0.4
2 0.14
3 -0.29
5 -0.29
6 0.42
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0051DCB700000005

>  <PUBCHEM_MMFF94_ENERGY>
1.6863

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18059851787703963296
16714656 1 18333730234357135668
20096714 4 18409727374088285790
21040471 1 18409729573248814798
29004967 10 13767916919288278788
5460574 1 10303818691530249566

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.76
0.94
0.69
0.79
0.13
0.02
-1.08
-0.36
-0.09
-0.01
-0.12
-0.03
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
204.785

>  <PUBCHEM_SHAPE_VOLUME>
78

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
