2328
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.1234    1.4291   -0.1867 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    1.7250   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    2.1087    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -2.4005   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.2765   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.6557    0.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -0.7967   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -1.1851   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.5818   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    0.7681    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -2.0541    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    0.2885    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.4191   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    1.2505    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.9222   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    0.4103    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -1.0454   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    2.6310    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -2.2522    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -1.9716    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -2.9491    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.1071   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -0.1538    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.5992    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.4681   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.2858    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -1.5796   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.7937    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2328

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.58
10 0.2
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 0.42
2 -0.65
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.65
4 -0.57
5 -0.73
6 -0.76
7 0.36
8 0.72
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 6 donor
3 7 11 12 hydrophobe
6 1 5 6 8 9 10 rings
6 9 10 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000091800000003

>  <PUBCHEM_MMFF94_ENERGY>
65.2262

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412820266401932307
10967382 1 18412262852202250763
10980938 120 18410293597128708906
11132069 177 18339635621242331346
11471102 20 18411132503073175983
11680986 33 18263931097411595954
11769659 78 18411695474274684291
11806522 49 18340763827509695023
12382932 28 18199752436178443683
13132413 78 18412545383767491516
13140716 1 18412549816479378065
14144814 61 18411419483923880899
14251717 144 18410570690974975143
14993402 34 18408327678917572254
15196674 1 18412262813542250875
15442244 35 18339924792657881650
15536298 74 18272932751974087088
15775835 57 18342746255527579897
16945 1 18198342853502313081
17804303 29 18341898441815334974
18186145 218 18411983563500978981
193761 8 17907858757665598138
200 152 18130212818853482927
20511035 2 18266465475850194806
20559304 39 18411140233803513450
20645476 183 17899150578302423310
21249577 28 18411421678593893483
21267235 1 18339933627290026043
21501502 16 18341333374764790121
2334 1 18268431402777658881
23388829 49 18410857629097202301
23402539 116 18271516529627053574
23463225 33 18409730638263417723
23552423 10 18335986479583206951
23557571 272 16200436870920092791
23559900 14 18131071515959867700
2748010 2 18339645654206605445
335352 9 18124033425407064813
5104073 3 18411982438504547259
53812653 166 18341891909344183776
63268167 104 18336549330483368224
7364860 26 18271526489429054160

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.55
5.92
2.33
0.81
1.08
0.12
-0.16
0.74
0.4
-0.94
0.04
-0.15
-0.24
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.876

>  <PUBCHEM_SHAPE_VOLUME>
173.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
