10282
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.8104   -2.2046   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.1498   -0.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    1.2976   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4298    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -1.1784   -0.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3356    1.4072   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.0749    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -1.0886   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.7386    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374    1.7270    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    0.1240    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.0724   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.5483    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    1.0970   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    2.2614   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -1.4795   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.0213   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.9393    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -2.0257    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -1.1877    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -0.3847    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.4898    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    1.7300   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    1.8633    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    2.6067    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.7028    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -0.8740    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    0.5970    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -3.0393   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  6  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10282

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.14
19 0.15
29 0.4
5 0.42
6 0.14
7 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 4 9 10 hydrophobe
6 2 3 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000282A0000000A

>  <PUBCHEM_MMFF94_ENERGY>
24.4574

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335140920829259553
10857977 72 18187096044009963417
12251169 10 18410288112186258546
12423570 1 15540047883069508836
13024252 1 15142611031397959244
13839132 238 17559412420385690573
14128692 85 13840279086331093355
15775835 57 18270966859248086536
16945 1 18341046320166710599
18185500 45 17615114920794474750
20653085 51 14692287416995483712
21040471 1 18197233631080081559
230 275 17703237217280318713
241688 4 17755881722386019865
2748010 2 17836076771795125286
29004967 10 16443612605933779948
369184 2 18262504983490544113
5084963 1 17916564519056780558
54338 74 17764285633138178783

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.65
1.86
1.06
0.98
0.28
-0.05
-0.56
1.78
-0.62
-0.21
0.02
-0.08
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.841

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
