71219154 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 63 64 65 66 67 68 16 16 8 8 8 8 8 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 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 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 24 24 24 25 25 25 26 27 27 28 28 28 29 29 30 31 33 33 33 31 32 32 33 12 52 15 53 14 22 24 22 30 32 11 14 15 17 11 12 16 34 35 36 13 37 14 18 38 20 39 19 40 41 42 43 44 45 46 47 21 48 49 22 50 51 23 54 55 26 56 25 27 57 26 58 59 60 28 29 61 62 63 30 64 31 65 66 67 68 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 9 11 14 15 17 1 1 10 11 16 12 34 2 1 12 3 10 13 37 1 1 13 12 18 14 38 2 1 15 4 20 9 39 2 1 24 6 25 27 57 1 1 23 21 56 26 25 60 1 1 27 24 28 29 64 30 2 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 63 64 65 66 67 68 -7.6683 -7.9243 6.0155 2.8886 5.1206 -0.7061 0.4536 -5.8143 3.144 3.7299 2.8912 5.2244 5.5887 4.666 2.4115 3.353 2.6849 7.058 1.9479 0.8735 1.1581 0.2186 0.9145 -1.6346 -1.1963 -0.1024 -2.9565 -2.9779 -4.008 -5.3492 -6.2122 -7.0264 -6.766 3.5146 3.0978 1.8304 5.4791 5.4727 2.6954 4.0686 3.4546 1.6501 2.7531 3.298 7.3274 7.7289 7.2522 1.351 2.0576 0.4818 0.5114 5.7705 3.8373 0.2022 1.6938 1.628 -1.711 -2.0474 -0.8717 -0.1504 -3.26 -3.6666 -2.0004 -3.8646 -6.0686 -7.2308 -5.845 -6.5303 1.6114 -0.6197 -1.958 2.471 2.6471 0.6535 1.3122 -0.1282 1.2632 -1.2612 -0.1049 -0.9271 0.3961 1.5324 2.4103 -2.5931 1.2586 0.7545 -3.0841 2.3902 -3.701 1.3878 -2.7545 -0.1549 -1.6298 -1.8891 -0.0203 -0.5398 0.5173 0.7244 1.7292 0.2443 -1.9377 -1.385 -0.0403 -0.346 -0.8848 0.2924 3.3659 -3.3756 -2.4721 0.915 2.2635 0.6075 1.6831 -0.0293 0.9005 -2.2877 -3.8427 2.275 3.3673 -2.0224 2.6796 -4.0811 -4.5777 -2.8122 0.231 -2.2582 -1.9445 -1.3237 -1.5975 0.0203 -0.4457 0.8887 2.5048 -2.5514 -1.5051 -2.5749 0.0185 2.0626 1.0302 -1.4366 0.409 -0.3367 -2.2199 0.4863 0.6858 0.6052 0.0248 0.4385 1.1263 0.6775 -0.09 -0.0858 2.1572 0.8755 0.3049 -0.0906 -0.8505 -1.0212 -1.9917 -1.0936 -1.124 -2.1227 -0.4042 1.0073 -1.0517 -0.4958 -0.88 0.8329 2.5523 1.6744 -1.052 0.1205 -0.6275 2.2124 0.3722 0.1952 -1.1702 2.2564 2.5898 2.7876 1.3908 1.2414 -0.1929 0.7603 1.0909 0.9247 -0.4385 1.9691 -1.4113 -0.4699 -1.235 -2.8118 -2.119 -1.417 -0.1264 -3.0514 1.022 1.6462 1.4923 -2.0645 -1.6194 3.3283 2.9525 1.6958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043EB7D200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.2543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17346878958437746024 10838868 158 18189066304681560537 11534866 41 17603593980862591939 11578080 2 17200487901572649666 12422481 6 18409447003704329583 12677640 9 18056186119380599159 12717326 120 16734131088138894147 12717326 135 16228558929880128581 12717326 69 18042702774198637867 13075007 39 18259992573962528007 13402501 40 18260261915461611218 13627175 23 17632584837715586074 13782708 43 16950279611765277155 14028597 1 17274829025888277955 14114211 68 18262533520234909022 14394314 77 18129933580901326912 15064986 96 18272093773237144582 15183329 4 16630804414003936361 15297060 5 17346311622352843430 16994733 274 14836129849358326891 17913733 40 18059304236084153667 19315958 150 18201997760083721608 19377110 9 17632583739195422811 1979834 28 18413106139319633126 20554085 129 14908176439267939069 21403212 168 18059848450519577708 21623969 137 18408605855333071347 21716022 299 13469584144428084062 21859007 373 17678730139128972125 25222932 49 17095515231764101730 3178227 256 18412545405595457162 3411729 13 18342455915770025655 394071 54 18059577936679571863 397830 11 18408328783394502539 4144715 1 18263373486835532113 5385378 56 18059582369127623039 57527585 103 16755778989714188814 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 652.5 19.96 3.48 1.95 29.03 1.93 0.23 -4.58 12.25 -3.64 -0.82 1.79 0.59 2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1320.185 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 383.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 112 103 51 53 89 95 37 96 107 83 67 9 80 109 94 98 19 54 90 43 59 110 46 63 30 71 88 15 64 21 42 93 52 22 26 73 66 16 38 61 24 41 113 99 4 8 36 105 35 65 86 44 106 10 13 6 82 72 62 101 91 55 100 58 28 104 70 92 39 32 7 56 78 108 57 18 69 5 114 97 11 23 102 14 45 48 87 60 25 49 20 34 27 17 77 84 115 79 111 3 74 33 50 40 85 75 29 81 31 12 76 2 47 68 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.08 12 0.28 13 0.06 14 0.45 15 0.28 2 -0.29 20 0.06 21 0.14 22 0.66 23 -0.29 24 0.42 25 0.14 26 -0.29 27 -0.28 28 0.14 29 -0.1 3 -0.68 30 0.18 31 -0.11 32 0.43 33 0.23 4 -0.68 5 -0.57 52 0.4 53 0.4 56 0.15 6 -0.43 60 0.15 64 0.15 65 0.15 7 -0.57 8 -0.57 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 1 8 30 31 32 rings 6 9 10 11 12 13 14 rings 33 6 6 0 2 2 0 0 1 4