7469
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4772    0.0002    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    0.0011   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -0.0001   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.2081   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    1.2079   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.0002   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -1.2080    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.2080    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.0001    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -0.0009    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -2.1552   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    2.1550   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -2.1557    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    2.1522    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -0.0025    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -0.8979    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151    0.8972    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.9200    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  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 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7469

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
18 0.45
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 0.42
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
00001D2D00000002

>  <PUBCHEM_MMFF94_ENERGY>
29.0977

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410293609907914344
10857977 72 17458631154750878673
14325111 11 18410855498830463660
16945 1 18410575084874069014
17844478 74 17895204302564350105
20201158 50 18186800262207247299
21040471 1 18194400215448461820
23235685 24 18411419522699671936
23402655 69 18194381331100189517
23552423 10 18046349634770522478
2748010 2 18122347049616690188
29004967 10 18260834777956607769
5084963 1 18272362118150041365
528886 8 18412822482193405659

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.42
1.22
0.85
0.28
0
0.04
0
0.36
-0.45
0
0.71
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.511

>  <PUBCHEM_SHAPE_VOLUME>
111.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
