5323652
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.4305    0.3701   -0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -0.4374    1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -0.3200   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.7303    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -1.6076   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -0.1481    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603    0.8277   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.5850   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    1.6198    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -1.5011   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -1.9728   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -2.3702    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654    1.1358    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.1151   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    1.5829   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    1.3012    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    1.0000   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -0.3634   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5323652

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
2 -0.57
3 -0.12
4 -0.29
5 0.14
6 0.71
7 0.14
8 0.28
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
1 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
00513B8400000006

>  <PUBCHEM_MMFF94_ENERGY>
14.9268

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 16988556961143727314
14390081 3 18260270745761514317
16714656 1 18343308075930839781
20096714 4 18186526509412929684
20653085 51 18264231229873887988
20711978 78 16516231925780296475
21040471 1 18201148863269532523
21930827 45 17917987308683694587
23235685 24 18273216365812953565
29004967 10 15123242056243537590
5084963 1 18198056972142357827

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.79
1.2
0.95
0.3
0.5
-0.24
-1.46
0.69
-0.66
0.19
0.43
0.06
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
283.299

>  <PUBCHEM_SHAPE_VOLUME>
97.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
