7462
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.7253    0.0539    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    0.1297    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    1.3617    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    1.2342    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.0990   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -1.1102   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -1.2676    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    1.0324   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.1712   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -0.1638   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.5558    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.9891    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    1.9040   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    2.0371   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    1.4105    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -2.0781   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -1.7567   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -1.9172    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -1.1988    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    2.0738   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.7050   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.0241   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -2.1328   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    0.1160    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -1.1683   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487    0.5239   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7462

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.14
16 0.15
2 0.14
23 0.15
3 0.14
4 0.14
5 -0.28
6 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 7 8 hydrophobe
6 1 3 4 5 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001D2600000002

>  <PUBCHEM_MMFF94_ENERGY>
13.6497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409442570575289498
10219947 1 18411139134513275851
12032990 46 18411704283474420811
12897270 3 18339647840408392620
12932764 1 17704067417083561226
14325111 11 18410855447385814641
14993402 34 18342458179265087941
15310529 11 17385714807650664829
15775835 57 18408610283249220020
16945 1 18342455980004448873
18619055 16 18408317800218400316
19026448 4 16660363684240666155
193761 8 17548418107540965611
20645476 183 18115318893735024526
20653085 51 17458341892898480661
21040471 1 18342456989358719184
21293036 1 18411136982623910445
23235685 24 18412259553967963293
23402655 69 18125985102498873477
23463225 33 18338515235862506498
23552423 10 18334858273252857954
2748010 2 17909269087639554063
29004967 10 15864069871040108864
3248919 1 18114176462572587458
369184 2 18410571781854353379
5084963 1 18337668611982777264
7364860 26 18343301479414909056
8030462 33 18410862066099138436

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.94
1.49
0.72
0.7
0.05
0.03
-0.29
0.48
-0.33
-0.02
-0.16
0.07
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.28

>  <PUBCHEM_SHAPE_VOLUME>
122

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
