5383
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -0.2403   -0.4650   -0.5468 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -0.3489   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    1.4102    0.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376    0.9442   -0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.7975    0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.3477    0.5799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -0.4403   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.2823    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    0.4051    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -1.8223    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.6798   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.9091    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    2.2407   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.2680   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -2.6173    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835   -0.0931    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.5731    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    1.3865   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -1.7286    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -2.3044    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -2.5087    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.3448   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -1.1358   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    0.2646   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    2.0642   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    2.8909    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    2.7012   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.2234    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139   -2.5165    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -2.9031   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -3.3694    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5383

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
5
6
15
4
13
3
8
12
2
10
7
11
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
12 0.44
13 0.3
14 0.69
15 0.3
2 -0.57
28 0.37
3 -0.34
4 -0.42
5 -0.34
6 -0.73
7 0.18
8 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 6 donor
4 7 9 10 11 hydrophobe
5 1 3 5 8 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000150700000005

>  <PUBCHEM_MMFF94_ENERGY>
49.3257

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18130499774002949223
10130415 120 18272089387890353817
11769659 78 18412256207893047111
12553582 1 18338235955746043914
12932764 1 17167852093534821057
13296908 3 18339645654248829419
13705890 14 17603303782141975144
13760787 19 18338806718318589461
15375462 189 18272091638432026995
15442244 35 18266742380960642544
16945 1 18334289885601671625
17834074 16 18190183567055509179
18186145 218 18113334249534860061
19107657 46 18409450314391164131
19422 9 18201444726333937349
200 152 18341890805231542526
20201158 50 18334294279458873010
20279233 1 17895744209928414791
20281475 54 18410290324416376899
20559304 39 18411981321923695722
20645477 70 18343301500251572463
20671657 53 18334857169451238926
212916 134 16199595671790105371
21501502 16 18342177752334568625
22445834 79 18338803316525123426
2255824 54 18336270132393439764
23463225 33 18341896264219430173
23552423 10 18409733979964524648
23559900 14 18408879646834796512
23598291 2 18269859556771616636
2748010 2 17974582591206972504
3312278 4 18409454712500595627
58051976 100 18409170987219666749
581208 293 18338792424709743136
603831 33 18201154463664534036
7364860 26 18343302587353149000

>  <PUBCHEM_SHAPE_MULTIPOLES>
286.75
7.09
2.27
0.98
1.18
0.46
-0.27
1.85
-0.58
-1.96
0.55
0.55
0.15
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.191

>  <PUBCHEM_SHAPE_VOLUME>
177

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
