60621768 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 53 54 55 56 57 58 59 60 61 62 16 8 8 8 7 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 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 25 25 25 27 27 28 29 30 30 31 32 33 33 26 31 27 33 28 33 22 10 12 13 21 22 54 24 26 9 10 14 34 11 35 36 37 38 12 39 40 41 42 15 43 44 45 46 47 16 17 18 48 19 49 20 50 20 51 21 52 53 23 24 55 56 31 26 29 30 28 29 32 57 32 58 59 60 61 62 1 1 1 1 1 1 2 1 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 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 8 9 10 14 34 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -3.2503 1.5632 2.7062 -3.8262 3.1843 -3.8182 -2.8894 3.3105 4.8249 2.8128 5.2033 4.6415 2.6546 2.939 1.1789 0.3734 0.6171 -0.9938 -0.75 -1.5554 -3.0176 -4.1483 -4.9741 -4.1396 -1.0178 -2.3296 0.8317 1.4845 -0.4227 -0.3507 -4.5104 0.919 2.7495 2.8161 5.1586 5.3511 3.2227 1.723 6.2943 4.8207 5.1315 4.8936 3.129 2.8765 3.4002 3.2704 1.854 0.7993 1.218 -1.6114 -1.174 -3.346 -3.253 -4.1052 -5.6279 -5.6293 -0.9219 -0.7576 -5.4301 1.4405 2.8746 3.6151 -3.1716 -1.5307 -3.3836 2.3268 1.8182 1.9641 -0.8529 0.3168 0.5384 0.4974 1.8755 2.0034 1.9954 -1.0659 2.2939 1.869 2.9947 2.1452 3.2709 2.8462 3.1388 1.6696 0.3997 -0.8496 -2.4061 -2.0256 -2.0981 -3.1561 -1.6977 -3.4871 -2.0165 -3.8721 -2.3505 1.0656 0.5134 -0.2695 -0.3006 0.3748 1.976 2.6938 1.2754 3.0036 2.8607 1.1225 -1.8601 -1.1848 -1.2124 1.3247 3.3558 1.808 3.8195 3.4704 3.9494 1.3453 0.4837 0.3244 -0.8691 -4.0505 -2.2417 -4.7004 -2.8207 -1.707 -1.3265 2.4833 1.4501 -1.6409 -0.3085 0.6497 -0.2422 -2.2818 -2.3617 -0.8378 -1.7334 -0.3175 1.0435 -2.8142 1.033 2.0896 -0.0342 2.079 -0.0448 1.0119 0.999 -0.6545 -0.728 -0.8293 0.0266 -0.4412 1.4858 0.8958 1.0734 -0.5761 -1.4641 -0.1392 2.4554 -2.916 -3.4056 -1.8374 -0.2034 -0.8394 -1.7089 -2.3567 0.3425 0.0554 1.526 1.6714 -2.2172 -3.8511 -2.7897 2.928 -0.8642 2.9073 -0.8817 1.9907 0.2992 1.4025 -1.6048 0.1481 1.5626 -1.4107 -1.9853 -0.6053 3.4375 2.2599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039D03C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.3951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18047488987359488435 11513181 2 16911125822148556527 11578080 2 15721965612232373978 11828532 37 17398098843586512127 12035759 4 18340212864546018842 12156800 1 18130781205982565830 13122387 1 18270382907505753507 13383661 66 17914910961017134551 133893 2 17531527568887117074 13402501 40 18057607778945226469 1361 2 16249113001953802037 13636023 20 17489027192603859710 13642711 20 15962809609955192215 14117953 113 17259335567007669797 14202776 33 15811442477159286818 14251757 17 18131360738250673549 14289585 56 17459192893830024188 14295343 760 17774162272104666774 14931854 50 18411979200046477901 15001296 14 18194132819390385149 15297060 5 17340404826718043835 161222 10 18267049226425690132 17627616 140 18336265652162281791 17909252 39 17560533901103683756 18336668 15 17899963955251641034 20465049 17 18121497131534715307 20642791 178 17979912714600034329 20764821 26 18268410383402871563 24941158 1 15575259992109899314 437795 70 18056488476049972471 463206 1 18194405476704648888 469060 322 17533527713903443929 474144 1 18263358101286920211 513532 50 17629744915050055819 550186 7 16756318351607266720 5895379 119 17983297019283742758 6287921 2 17263844685330028811 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.42 9.29 5.76 2.5 0.11 1.46 -0.04 -2.82 7.07 -1.69 -1.74 2.51 0.7 -2.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1396.25 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.6 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 24 66 35 40 25 13 21 9 30 39 52 3 38 11 26 16 68 57 37 20 64 7 2 29 10 44 50 48 32 17 65 15 8 19 42 23 67 53 62 47 45 59 58 61 18 55 46 51 33 14 4 34 54 49 27 63 31 5 60 22 41 43 12 36 6 28 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.27 12 0.27 13 0.41 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 0.44 22 0.57 23 0.24 24 0.05 25 0.05 26 0.33 27 0.08 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.11 32 -0.15 33 0.56 4 -0.57 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 54 0.37 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 24 26 31 rings 5 2 3 27 28 33 rings 6 15 16 17 18 19 20 rings 6 25 27 28 29 30 32 rings 6 5 8 9 10 11 12 rings 33 1 0 1 0 0 0 0 1 2