74351
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.4559    0.0014   -1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -0.0008    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.0012   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -1.2083    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    1.2077    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -1.2072   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    1.2087   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.0006   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -0.0015    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -1.2078   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    1.2081   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -1.2086    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    1.2074    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.0009    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -2.1563    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    2.1550    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -2.1532   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    2.1553   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764    0.8764    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -0.8844    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    0.0029    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -2.1508   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    2.1518   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -2.1494    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    2.1477    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -0.0016    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74351

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.08
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001226F00000003

>  <PUBCHEM_MMFF94_ENERGY>
48.4949

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13039186979171097035
10799339 124 18409445860535971416
11031198 65 15339125627812078023
11132069 177 18273217499879277719
12251169 10 18411136943752861900
12382932 28 18341894112319469554
12507560 40 18336825303654659804
12696612 119 18410008866640738628
13296908 3 15719385153052291332
13581323 91 18259987063097318775
13675066 3 17967818249744233201
13693222 15 18334574659165928657
13705890 14 11674875581179755402
13764800 53 16343708776168616255
14144814 61 18410853256952363820
14252887 29 17313104159453856864
14445660 50 18271809063737979555
15239191 94 15429756172240043953
15375462 189 17968648333773594802
15653759 3 18334010562546014072
15775835 57 17703787059014560480
17804303 29 18263933128846737454
17846911 113 17775568628568812953
18186145 218 11672067440961148503
19050596 39 18411416254134633714
19862831 5 10375871878757658469
200 152 18199447991948846999
20361792 2 15719391737184616518
20528008 55 18412820296355628365
20559304 39 18261121785051980788
20645476 183 12247674955310027261
20671657 53 14201393889401938356
20767249 442 15626506090060230570
20871999 31 9007059058956709755
21065199 12 18409165489318448136
21119208 17 9799691501961535560
21501925 9 18040436607206936205
22445834 79 18187359887645134394
22485316 2 14996285829165989591
22646028 28 16008749112728223417
231179 274 14405185049684993434
23402539 116 18343291562430452965
23557571 272 11815311854414219149
23559900 14 18200614526134939373
25 1 12103576306983981636
26918003 58 17749105612686412137
42 15 18186804664574976091
465052 167 14779846965865967305
5374978 207 18410016537526058809
69090 78 18342452643252937215
90316 7 18114750339266279477

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.72
1.46
1.06
1.59
0
0
0
-3.66
-0.3
0
0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.816

>  <PUBCHEM_SHAPE_VOLUME>
155.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
