60196429 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 43 44 45 46 47 48 49 16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 10 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 3 4 9 49 8 10 12 9 11 12 8 9 14 16 18 19 24 20 21 25 26 14 15 17 27 22 23 28 17 29 30 34 35 36 31 32 33 38 39 40 37 41 42 43 44 45 46 47 48 1 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 43 44 45 46 47 48 49 -0.0435 -1.1897 1.2229 -0.2137 -1.2075 -1.8028 0.5419 0.1579 -0.4509 -1.6818 -2.8809 -2.1804 2.8801 1.9072 4.3264 1.1507 2.5026 -2.4943 -2.4928 -3.7601 -3.7619 4.735 4.7355 -0.8671 -2.5875 -3.2338 2.2957 4.9249 0.9516 3.2487 -2.7479 -1.9151 -3.4309 -1.9178 -2.7493 -3.4325 -4.3229 -4.3165 -4.4934 -3.1517 -3.154 -4.494 4.2438 5.8171 4.4715 4.2628 4.4572 5.8202 -1.0517 -2.6713 -3.375 -2.8216 -3.1166 1.7285 -0.6109 0.0377 1.3998 -0.9556 3.149 -1.6467 0.7285 0.7089 -0.291 0.3438 2.3931 2.0484 3.5048 3.4796 -1.587 -1.5636 -0.4538 -0.4291 3.8706 -2.6688 0.9943 -1.2853 1.265 3.457 2.8388 4.545 3.2531 2.9169 3.2963 4.5704 2.9432 -0.6239 -0.6467 -2.4012 -1.6924 -1.6344 -2.3794 -1.4319 -0.6237 0.0931 -1.4154 0.1274 -0.5811 -4.3333 0.0367 -0.8847 -0.6541 1.4057 -0.0052 0.0172 0.0113 -0.002 0.0207 -0.02 0.0262 0.0043 0.0052 0.0147 0.0086 -0.0114 -0.0078 1.2367 -1.2843 -1.2356 1.2854 -1.2443 1.2767 -0.0266 0.1815 0.0013 0.1482 -0.0003 -0.0216 -0.0154 -1.309 -2.1875 -1.3353 2.1449 1.2398 1.2977 1.3332 -1.3092 -1.2305 -2.1404 2.1949 1.3062 -1.2863 -1.2549 -2.1564 1.3314 2.1786 1.2978 -1.0712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396864D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.5821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198035077353950424 10411042 1 17907015428422313686 104564 63 18410293601138651241 10693767 8 17986654069255576199 10967382 1 17978792633629546260 11680986 33 18051418361651508224 116883 192 18341617078845397428 12403259 226 18342174522376457904 12422481 6 18268170689857493755 12507560 14 18124602135212388075 12553582 1 18266745873043081348 12788726 201 18338519746005428896 13140716 1 18122627420729186570 13583140 156 14620525505649183982 138480 1 16465865235126563541 14022347 108 18116997886745181008 14178342 30 18268144271471782288 14251751 93 18339361868542829320 14790565 3 18266476449856185057 14955137 171 18122080950966343043 15042514 8 18337955713219537291 15927050 60 18053387587346165733 16752209 62 18336253596489508936 16945 1 18341050804149464902 19591789 44 18339369578024956296 20510252 161 18342738546077413544 20600515 1 17913507992695888265 20739085 24 18047218472627178609 20775438 99 16543786018465692063 20905425 154 18341615850195035654 21285901 2 18201451310344917886 22182313 1 18198634241348218582 22907989 373 18187086173701020453 23184049 59 18195256739401869067 2334 1 18194402414746283801 23402539 116 18271238430109346831 23419403 2 16318005334106185127 23558518 356 18262525779643297531 23559900 14 18054224603753513888 23566358 2 18196363724404466365 238 59 16816549061763725525 266924 87 18338789031733000527 2748010 2 18196379121471968366 283562 15 18411133649723988033 3027735 51 18413106130608392131 3084891 72 18337382846334354954 3091708 16 9201125072687413232 350125 39 18410582794304202192 352729 6 18410013272923528884 58807428 26 18120933911061274928 589210 1 18194401087506229419 59554788 170 18265905824463513260 59755656 215 18341619148692502143 7364860 26 17620188737644638520 81228 2 18338238296429510296 9862522 239 18339637837149888057 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.57 7.19 4.59 1.14 7.03 0.92 0.06 -0.57 -0.01 -4.18 -0.07 -0.24 -0.14 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.284 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 19 10 16 8 5 15 12 20 3 11 14 2 18 17 6 13 7 4 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 1.49 10 0.14 11 0.14 12 -0.15 13 -0.14 14 -0.15 15 0.14 16 -0.15 17 -0.15 2 -0.68 26 0.15 27 0.15 29 0.15 3 -0.65 30 0.15 4 -0.65 49 0.5 5 -0.14 6 -0.14 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 18 19 hydrophobe 3 11 20 21 hydrophobe 3 15 22 23 hydrophobe 4 1 2 3 4 anion 6 5 6 7 8 9 12 rings 6 7 8 13 14 16 17 rings 23 0 0 0 0 0 0 0 1 1