62105
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.8600    1.3983    0.8994 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.3984    0.8992 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    0.1671   -1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -0.1670   -1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -0.0227   -0.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5166    0.0227   -0.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9006    1.3635    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -1.3635    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -0.0537    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    0.0536    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    1.7532    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    2.1085   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.7533    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -2.1084   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164    0.8542   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -0.8877   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.1719    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.8541   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.8877   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    0.1717    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -0.5889   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.5890   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  3  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62105

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
2 -0.46
21 0.4
22 0.4
3 -0.68
4 -0.68
5 0.51
6 0.51
7 0.23
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000F2990000000A

>  <PUBCHEM_MMFF94_ENERGY>
28.8292

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17346883346728556864
15310529 11 17346321449057966934
15775835 57 18113338625979869194
16945 1 18410856572524691608
18185500 45 18265609892499907106
20201158 50 18343303686221107570
21040471 1 18187085091358289307
23235685 24 18410007745305854800
23235687 12 16917062269877870944
23402539 116 18131340904133807462
23552423 10 18118971286599696674
241688 4 17912663310072895992
2748010 2 18050567640262377746
29004967 10 17632024125381674554
369184 2 18411979165327821824
5084963 1 17675926494970554658
528862 383 17822565006503375843
528886 8 17417808465280438935

>  <PUBCHEM_SHAPE_MULTIPOLES>
201.76
3.57
1.47
1.14
0
0
0.31
0
0.11
0
-0.51
0
0
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.735

>  <PUBCHEM_SHAPE_VOLUME>
128.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
