11467
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.2422    0.2367   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    0.0078    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -1.0090   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.3560    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -1.2578   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    1.2936   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.0103   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -0.5638    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.0147    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    1.2434    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -1.3024    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.9612   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -0.6478   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.1231   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    1.7225    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -1.9789    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -1.7198   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.3455   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.1968   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.5187    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    0.1110    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -0.7217    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -0.6139   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516    1.8431    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    1.0168    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    1.8405   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   -1.2671   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -1.4469    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -2.1930   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  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 10  1  0  0  0  0
  9 11  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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11467

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
2
7
5
6
8
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.14
2 0.28
23 0.4
5 0.14
6 0.14
7 -0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 9 10 11 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00002CCB00000002

>  <PUBCHEM_MMFF94_ENERGY>
27.5496

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342741822894282358
10857977 72 18411979178455472587
12251169 10 18408044009291707577
12382932 28 18411982421134760257
12423570 1 8998808383319705229
12932764 1 17531247231876045805
14325111 11 18343586247835041748
15775835 57 17967251975132703609
16945 1 18201994477610219527
17990270 104 18410862065925104127
19422 9 18260553337656133430
20653085 51 13398348065784953242
20653091 64 18042129910864019809
20715346 28 18060421309041626487
21040471 1 18131629010513662454
23235685 24 18202278091638911988
23380061 451 17676489423533444691
23552423 10 17895480353023752829
2748010 2 18199473172999205399
29004967 10 18412830165868708108
3248919 1 18341607097162001261
369184 2 17676760998800422373
5084963 1 17560804376426224583
528862 383 18045215204826534501
528886 8 18272090470010998764

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.36
1.51
1.05
1.03
0.11
-0.27
-0.01
-0.95
0.51
0.11
-0.43
-0.2
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.038

>  <PUBCHEM_SHAPE_VOLUME>
132.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
