44434259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 6 6 7 8 8 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 22 22 23 23 24 24 25 25 26 9 6 9 29 5 7 5 9 27 28 8 7 10 11 14 15 12 30 13 31 13 19 32 16 33 17 34 18 35 18 36 37 21 21 22 23 24 38 25 39 26 40 26 41 42 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -2.8998 -1.1212 -2.478 -3.0881 -3.4004 -0.4611 -1.1028 -4.8241 -2.3863 0.9441 -0.3016 1.715 1.091 -5.7792 -5.204 -7.1143 -6.539 -7.4942 3.1411 5.768 4.3403 6.4951 6.4333 7.8876 7.8257 8.5528 -2.4465 -3.9793 -0.5713 1.4405 -0.7706 1.67 -5.5159 -4.479 -7.8572 -6.8354 -8.5334 5.9911 5.8805 8.454 8.3438 9.637 -3.3636 -1.9344 0.8022 -1.2713 0.0012 -0.6935 0.5514 0.3577 -2.273 -0.749 1.6965 0.3992 1.6231 -0.6481 1.6975 -0.3142 2.0315 1.0256 0.3163 0.1639 0.2467 0.3165 -0.0697 0.2357 -0.1505 0.0025 -1.0342 -1.7331 -2.6914 -1.7089 2.6734 2.5339 -1.7011 2.4984 -1.0971 3.0746 1.2856 0.4989 -0.191 0.3546 -0.3324 -0.0603 0.076 0.2454 0.1131 -1.0507 -0.3139 0.1034 -0.0485 -0.0701 -0.1778 0.1462 -0.2163 -0.0235 -0.2173 0.0772 0.0103 0.3051 0.2381 0.3856 -0.0002 0.0433 0.0196 -1.1373 1.247 -1.1142 1.2701 0.0895 -1.909 -1.4837 0.6444 0.2873 -0.3227 -0.3477 0.0512 -0.1088 0.4269 0.2994 0.5643 -2.0834 2.1755 -2.0332 2.2071 0.1075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A6035300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.4553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.535 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122064466385858536 10165383 225 18410855435418895013 10299344 5 17967533471763715536 10411042 1 17979073018867108655 10674148 151 18408601470846494424 10951579 204 17914639184472880268 11135926 11 18262224561045188998 11315181 36 17131836490280746875 11524674 6 17561080328170341750 12082328 90 14346064301022517478 12144603 126 18041005068558583716 12236239 1 17748826319806386140 12838862 33 18339063926856918485 13914758 101 15051741867171674770 14251764 18 18259983773231523810 14251764 46 18413388727030470477 14294032 229 18189341165145281436 14856354 85 16153433856950140187 15021287 119 17312825991697124525 15183329 4 18113889486143872854 15419008 47 17489581243121735120 15461852 350 17418085551544528029 15849732 13 17821731636834615149 15927050 60 18411135836195917639 16087824 20 18337391531576216877 18681886 176 18411976988491975273 21033648 29 17631714080926148242 21267235 1 18337676412170907311 21304253 13 18413669123316996232 21360443 120 18114183012672696322 21756936 100 18342734118678040935 21781055 127 17844836757386446137 220451 1 17967526883695457210 22224240 67 16702299057761090060 22311459 1 18408885127081385580 23035841 295 18335137605230499612 23559900 14 18199742699820419416 249057 3 18341611537868522244 3004659 81 18334577971503858780 3009799 131 16988842782848861888 335352 9 18410572907452452269 3633792 109 14907910335773543116 4017518 198 17846502529992018158 4073 2 18262800791385207506 4093350 32 17346319246278263062 4339292 15 16558174030653884855 559249 180 18410854395140179591 59755656 215 18271811194453332238 59755656 520 17022620905124985259 6371380 46 18342171189286644745 6669772 16 18059580135782345687 7226269 152 18060137626852958033 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.24 25.19 1.96 0.9 27.81 1.13 0 -4.97 -2.26 -3.76 0.03 1.39 0.02 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1147.339 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 -0.15 11 -0.15 12 0.07 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.07 2 -0.55 20 0.07 21 -0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.37 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.12 40 0.15 41 0.15 42 0.15 5 0.3 6 0.12 7 0.18 8 0.09 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 20 22 23 24 25 26 rings 6 6 7 10 11 12 13 rings 6 8 14 15 16 17 18 rings 7 2 3 4 5 6 7 9 rings 26 0 0 0 0 0 0 0 1 5