7041
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3358    0.5619   -0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    0.5606    0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    1.9530   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -0.1074   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.1086    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.5895    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -1.5022   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -1.5036    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.2003   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    0.8788    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    0.8784   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -2.0517   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -2.0541    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -3.2863   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    1.4930    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.0369    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    1.4460    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.5202   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -0.0355   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    1.4178   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    2.2638   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 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
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7041

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
3
2
5
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.28
12 0.15
13 0.15
14 0.15
2 -0.36
21 0.45
3 -0.53
4 0.08
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
00001B8100000002

>  <PUBCHEM_MMFF94_ENERGY>
48.0219

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193544799581209239
12423570 1 12115182614256254538
12716758 59 18340771567256851814
13380535 21 18410584980268170631
161256 15 18052262799482385911
16945 1 18410565193353526149
21040471 1 18411409639879891890
23235685 24 18410853261105055653
23552423 10 18049157774456165087
23559900 14 18271812363428449476
241688 4 16898206435619827523
2748010 2 18411136939410876582
5084963 1 17842826733712697099
528862 383 18261107409632767619
528886 8 18411414020677786776

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.88
2.01
0.72
0
0.73
0
-2
0
0
0
0
-0.03
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.862

>  <PUBCHEM_SHAPE_VOLUME>
121.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
