60990
 OpenBabel05082101303D

 23 23  0  0  1  0  0  0  0  0999 V2000
    3.6992   -0.9705   -0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.1195    0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3069    0.0501    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.1265   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -1.0913    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    1.5451    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -0.0798   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.0617   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -1.1563    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -0.4560   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -0.1490   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -0.4758    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.0247   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -1.9380    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.1675   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    1.5089    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    2.0451    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    1.9044   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -2.0520    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.3030   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -0.7719    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    0.8449   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -0.5708   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60990

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
5
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.45
11 0.14
13 0.15
14 0.15
18 0.15
19 0.15
2 0.2
20 0.06
3 -0.14
4 -0.15
5 -0.15
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000EE3E00000006

>  <PUBCHEM_MMFF94_ENERGY>
27.6836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8358252640331432639
11206711 2 18114169801352722269
11769659 78 17131539648291060855
12032990 46 18334582382018410331
12251169 10 11239707557539716230
12524768 44 18265046001969889640
12716758 59 18260829314784704491
12897270 3 18333730212734566975
12932764 1 18041270015445681673
14325111 11 18410288138251610497
14911166 2 18259701199096697863
14993402 34 17022906743893683959
15219456 202 18341612680635401336
15310529 11 16845569846354896457
15775835 57 13190345681557434474
16945 1 17822003229318333137
18186145 218 18336538357269467621
19026448 5 16988845016537810633
20201158 50 18343306937822801558
20279233 1 18411980295226077986
20645464 45 18337658823683861504
20645476 183 16660648478853031307
20645477 70 18131631188067629407
20715346 28 18264494060144177363
21293036 1 17966972724859407431
23552423 10 17968097585357848970
23559900 14 18334860515995744422
2748010 2 17971473150727505131
369184 2 16056878035295290555
5084963 1 18334860497808423500
7364860 26 18267026235708327596
8030462 33 17748820791592593714

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.55
1.37
0.85
0.14
0.18
-0.01
-0.7
1.05
-0.33
-0.11
-0.28
-0.01
0.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.634

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
