3803240 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 50 51 52 17 17 16 8 8 7 7 7 7 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 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 24 25 25 26 27 27 28 28 29 29 26 30 23 15 24 10 11 14 12 13 15 21 23 48 23 24 49 12 31 32 13 33 34 35 36 37 38 17 18 16 22 39 40 19 41 20 42 21 43 21 44 45 46 47 25 26 27 28 29 50 30 51 30 52 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 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 50 51 52 -5.8623 -10.3541 -2.065 8.9315 -3.803 4.0789 6.966 -1.5273 -3.7844 4.9112 4.7476 6.2704 6.1336 2.6888 8.3441 9.1313 1.8992 2.0071 0.507 0.6151 -0.135 10.5921 -2.4202 -4.3918 -5.8764 -6.6087 -6.483 -8.0016 -7.876 -8.6352 5.0485 4.4308 4.8354 4.1667 6.1436 6.8866 6.0537 6.628 8.7481 9.0253 2.3672 2.5596 -0.0651 0.1587 11.1669 11.0094 10.7495 -1.9688 -4.4154 -5.9043 -8.5957 -8.3562 -2.267 -0.0409 2.8757 -1.229 -1.234 -0.0028 -0.2098 0.3067 0.9897 1.168 -1.2517 0.7436 -0.9697 0.0739 -0.4267 0.3957 -1.0476 1.2767 -0.9708 1.3536 0.2298 0.0237 1.332 -0.2143 -0.1998 -1.0901 0.7391 -1.0408 0.7884 -0.1017 1.7482 1.8184 -1.8949 -1.7909 0.2486 1.6318 -0.3718 -1.91 0.2174 1.4573 -1.996 2.1644 -1.8532 2.2869 0.6171 0.2111 -1.0336 -0.609 1.7422 1.4334 -1.7341 1.5244 1.6346 -0.3192 0.9202 -0.8903 -0.4694 -0.1621 -0.1848 0.0132 0.2696 0.126 -0.5382 0.6826 -1.1138 -0.1189 -0.1607 0.8299 0.2291 -0.4208 0.2725 -0.3774 -0.0305 0.7609 0.3656 -0.1228 -0.1454 0.6144 -0.9588 0.5604 -1.0129 -0.2532 -0.7947 0.8672 0.3458 -1.2964 1.6532 0.8438 -2.0301 -1.38 1.8396 0.5859 0.4831 -0.7212 0.5478 -0.6863 1.4794 -0.2345 1.0004 -0.0222 0.5362 -1.5614 1.1524 -1.6525 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003A086800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.3053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18052259496626135439 10299344 5 15769774654377858423 10391435 84 18410854395119126331 106641 1 17703789224126600388 10674148 151 17676486168074971473 11135926 11 18334847325576873927 11315181 36 18202285806365436041 11719270 70 18408039610976664779 12089408 11 16298387963797446382 12498461 61 18341332302031470267 12643181 29 18261394477527628155 13811026 1 18409730676949953992 13947934 56 18188483554669967432 14118638 360 18059016082016455954 14150022 121 15410624644901345209 14251764 18 14692572113408565407 14251764 46 18410854364911501318 150020 25 18408322189849037129 15131766 46 16228886872239305342 15183329 4 16153426151821125805 15419008 91 18188754145957782445 15461852 350 17458346321157397508 15510794 2 18410575101954107663 15849732 13 18410856568250875822 16728433 110 17846775230228878753 18335252 98 17989208123450267598 19841028 212 17676762068738624674 21130935 74 18197782107985914354 21150785 3 16515686645628123302 21267235 1 18411985762930611149 21792934 111 18343015614454796640 21792961 116 18335138683821360713 22224240 67 15770056138065901149 232437 2 18409728465052345935 23559900 14 18335416929014631857 249057 3 18342738545850183390 3004659 81 18186518822175882833 3092352 35 15068341215722622833 335507 130 17703788120278145484 33684 2 17821727234482456838 4325135 7 18202281403211587252 4625314 4 18040436628602885348 57676310 188 15719386240280502523 58902169 19 16009038327489904327 59520757 100 17023194880708199642 59521270 166 17748820792774203439 59682541 35 18202280317049156672 6691757 9 14057009282655829217 67123 10 17846497036791265468 9663363 56 18131348610365640809 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.31 36.62 1.79 1 19.24 0.48 0.11 -7.87 -0.31 -1.51 0.53 -0.3 -0.14 1.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1224.517 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 44 38 40 35 48 9 37 25 54 41 34 15 24 52 21 45 31 49 17 23 26 19 43 30 18 20 16 50 51 42 33 22 29 14 6 46 53 2 47 13 4 3 39 36 27 7 12 10 8 11 32 28 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.57 16 0.06 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.12 23 0.5 24 0.54 25 0.09 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.38 30 0.18 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 48 0.37 49 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.84 7 -0.66 8 -0.55 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 14 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 6 7 10 11 12 13 rings 30 0 0 0 0 0 0 0 1 5