53377401 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 16 16 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 21 22 22 23 23 24 24 25 25 26 26 27 13 18 20 9 15 19 41 19 21 18 20 40 20 21 42 10 12 14 11 28 29 13 16 17 30 31 15 32 33 34 35 36 18 19 37 38 39 22 23 24 25 43 26 44 27 45 27 46 47 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 3 10 12 14 3 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 1.45 -1.3071 5.3241 1.9753 0.1174 -2.9822 -0.7056 -2.9972 5.3995 4.1381 2.9012 6.6355 2.9768 5.6032 4.2469 1.5528 7.8964 0.6603 1.1312 -1.6394 -3.5858 -5.0706 -5.7638 -5.772 -7.1586 -7.1665 -7.86 4.0901 4.1995 6.7309 6.5381 4.6778 5.9142 6.3368 4.193 4.4801 7.8281 8.7378 8.1612 -1.1187 1.6721 -3.6172 -5.2361 -5.2776 -7.6986 -7.7132 -8.9459 1.8499 3.0111 0.8989 -2.9253 -2.2116 -1.1479 0.4463 1.0807 -0.1373 -1.0358 -0.2103 -0.9752 1.1096 0.4567 1.8422 -0.6225 -0.1402 0.4016 -1.9413 1.4545 -0.1395 -0.1587 -1.0347 0.6986 -1.0535 0.6799 -0.1962 -1.6855 -1.677 -1.8389 -1.3622 0.8994 -0.3076 1.2698 2.4132 2.5369 0.7707 -0.723 0.1356 -0.4831 -3.8142 1.8504 -1.7075 1.3684 -1.7351 1.3405 -0.2122 -0.6102 0.8308 -0.8992 0.0621 1.16 -0.4877 -0.0699 0.2365 0.1046 0.027 -0.1114 -0.2508 -0.5008 1.5076 -0.7593 0.0927 -0.1891 -0.1442 0.4935 0.2984 -0.1338 -0.1221 -0.9572 0.7258 -0.9447 0.7384 -0.0969 0.9084 -0.8622 0.4179 -1.2732 1.8928 2.2279 1.5054 -1.6916 0.0543 -0.7915 -0.5807 0.8359 -0.0858 0.3453 0.468 -1.6281 1.4226 -1.5953 1.4051 -0.0856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E797900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.6531 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.048 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18051976922153627704 10299344 5 18342459244649001327 11135926 11 18335695036309786079 11315181 36 17632578263075015601 11578080 2 17129845361566572810 11719270 70 18335416859372041002 11991303 11 16950855806923962954 12166972 35 18186522120036215524 12236239 1 18343866627953905061 12516196 113 18201999941457713345 12838862 33 18337654374345532425 13533116 47 18187921738625083026 13631057 29 18343581811587967001 13692114 37 18341604975327675802 14068700 675 18342740723499667129 14251764 18 18407762547416345468 14251764 46 18259703398383593317 14394314 77 18343024346671929377 15119646 104 18408886213744735931 15131766 46 15287636736368319822 15183329 4 18040995146344988929 15419008 47 16153420666794494781 15439362 3 18047752895419239741 15927050 60 17551228897079999036 16993438 75 17898016965379285339 17492 89 18124596375229110718 18681886 176 18411131455180589024 19319366 153 18261104175792120667 20028762 73 18343021094985813366 20771845 171 17023193678655458226 21150785 3 13406796627397013660 21267235 1 18411142424089122004 21315763 178 18343017783918994487 21623969 137 18113631092600934051 22224240 67 18409726275014592538 22311459 1 18408323285229331746 22956985 138 17463676608001933474 23035841 295 18344148094477668725 23522609 53 18126315067066103089 23559900 14 18263360468647635881 23569917 315 18335987467885790642 23569943 247 17768263310623044654 3004659 81 18260827111503567085 335352 9 18333737923329810070 34797466 226 16845857914523410528 397830 11 14979092826410147383 4073 2 17895481439619083907 4098825 35 17676762068727736605 4325135 7 18411700980348872495 484989 97 18116442624873397267 5283156 175 18342177752096925525 5486654 2 18411141354626233026 5758199 1 18411699889358860922 59682541 35 18271803557869526952 59755656 215 18408325462735812742 59755656 520 17530961423378340083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.91 21.45 2.29 0.97 14.29 0.27 -0.11 -3.44 1.38 -0.44 -0.3 -0.1 0.08 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1110.951 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 59 36 16 24 55 49 33 46 63 45 65 14 26 70 7 64 56 68 48 37 73 13 5 42 27 66 15 19 71 53 17 58 23 43 44 32 69 39 21 22 10 61 51 38 35 9 40 12 25 50 67 28 41 6 60 8 30 62 54 34 47 72 57 20 3 11 18 52 2 31 4 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.18 11 -0.18 13 -0.14 15 0.46 16 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 4 -0.65 40 0.37 41 0.5 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 19 anion 5 1 11 13 16 18 rings 6 22 23 24 25 26 27 rings 6 3 9 10 11 13 15 rings 27 1 0 1 0 0 0 0 1 11