13216
 OpenBabel05082101303D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.1564   -0.9631    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.5283   -0.9219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4377    0.9578   -0.6086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3362   -0.7876   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    1.4674    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -1.4658    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    1.2098   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.2061   -0.0619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9256    1.2533    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -1.1972    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    0.2599    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.7613   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    1.5427   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.3343   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -1.8665   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    2.5383    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    0.9691    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -2.5092   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -1.3535    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    2.2471   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    1.0883   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -0.2752   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    1.5935    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.8771   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -1.4504   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -1.8489    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173    0.4745    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    0.4304    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -1.8848    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
13216

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
14
6
12
2
13
4
11
8
7
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 8 9 rings
6 2 3 6 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000033A000000009

>  <PUBCHEM_MMFF94_ENERGY>
15.1066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.347

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408879646375769658
12423570 1 8570275908337602892
12524768 44 17981603767039432111
13839132 238 15195020352647452171
15076042 46 18057322790801233960
15557651 10 15051724266311182512
15775835 57 17917708028255768472
16945 1 18339921631451136484
18185500 45 18270951457458186334
20201158 50 18114175341538871403
20511035 2 18127132970044654581
20653085 51 11383829402424484346
21040471 1 18059860519272353212
23552423 10 18408040701966299660
2748010 2 18269556048395802300
29004967 10 17894906343339568692
369184 2 17917698106812729645
5084963 1 16988556858032954822
528862 383 18043249248092515172

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.43
1.67
1.03
0.34
0.12
-0.04
-0.16
0.74
0.12
0.09
-0.21
-0.14
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
445.021

>  <PUBCHEM_SHAPE_VOLUME>
126.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
