10927
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.7204    0.6434   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -1.3226    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    0.6868   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.6812    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.7218   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    0.0329    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    1.1617    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    1.2812   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    0.1699    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    1.7104    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -1.1683   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -1.3751    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -0.6937   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -1.8846   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.8099    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10927

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
14 0.37
15 0.37
2 -0.8
4 0.06
6 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00002AAF00000009

>  <PUBCHEM_MMFF94_ENERGY>
5.0314

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12251898179276661689
16714656 1 17845945116319135173
18185500 45 18340482249306011195
20096714 4 18187653465829018565
21040471 1 17557148302801057393
24536 1 17821726117864936425
29004967 10 18186810200819560137
5943 1 8329683028874086512

>  <PUBCHEM_SHAPE_MULTIPOLES>
112.63
2.35
1.15
0.8
0.45
0.23
0.02
0.23
-0.5
0.02
0.1
-0.09
-0.08
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
200.123

>  <PUBCHEM_SHAPE_VOLUME>
73.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
