54649342 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 69 70 71 72 73 16 8 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 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 1 1 1 3 3 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 29 29 29 30 30 30 31 32 32 33 34 34 34 35 35 36 36 36 2 6 14 17 62 28 35 36 9 11 15 22 28 34 66 10 13 37 12 15 12 38 39 16 17 40 41 18 19 20 21 22 42 43 44 45 46 47 48 49 50 51 52 53 23 26 28 24 54 25 32 27 31 33 55 29 56 57 30 58 59 31 60 61 63 33 64 65 35 67 68 69 70 71 72 73 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 14 6 -1 2 1 9 6 13 10 37 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 69 70 71 72 73 -3.5225 -3.7824 -3.8712 4.3892 6.6608 -1.9622 2.0897 4.706 -1.6114 -0.13 -0.8194 0.3272 -2.0551 -3.3518 0.7717 1.6595 -3.5324 -2.8611 -4.7206 -2.3407 0.3999 2.4967 -0.4944 -0.8533 -1.7979 0.9355 -2.8504 3.9174 -3.7599 -2.9084 -1.8374 -0.3177 0.5769 6.1277 6.9283 7.3938 -2.0864 -1.0194 -0.5366 -1.7738 -1.5353 2.0102 -3.7585 -4.185 -2.6688 -1.9534 -3.6257 -4.6689 -5.093 -5.4702 -2.3197 -2.6808 -1.2909 -0.894 1.6307 -3.4138 -2.4025 -4.6106 -4.1704 -3.4943 -2.4706 -4.814 -1.1624 -0.5868 0.9913 4.2623 6.358 6.3653 7.9974 6.6585 7.1513 8.4697 7.1142 -2.8505 -3.3668 0.1595 -2.2594 0.2572 -2.3356 0.0418 -0.1177 -0.9139 -0.8441 -2.9642 -2.0312 -0.537 -4.2725 0.1673 -2.2068 -0.1963 -5.4815 -4.5662 -3.9132 1.4617 -1.1379 2.265 3.5169 4.3662 1.9104 3.7987 -1.2325 4.9968 6.2328 5.7078 3.9656 3.1625 -0.049 -0.557 -0.1767 -0.2744 -3.0561 -3.9344 -1.2809 0.3553 -3.1324 0.6544 -1.0247 -6.329 -5.3205 -5.8153 -5.4251 -3.7104 -4.795 -4.7466 -3.0659 -3.8066 1.9167 1.2964 2.9831 3.4377 4.9776 4.9852 7.0209 6.6277 0.3979 6.361 4.9309 3.5101 0.6909 1.0042 -0.6303 -0.5132 -1.5958 0.4827 -0.1172 -1.1999 -0.5964 -1.9804 2.7154 -1.6834 1.2159 -0.3415 -0.3292 -0.8528 -0.0777 -0.2858 -1.0437 -0.8433 1.337 0.51 -0.0494 -1.1538 1.3822 -0.2921 1.1315 1.6032 0.4667 -0.8713 -0.2409 0.2587 -0.4882 1.6741 -1.3982 -1.1625 -1.6666 -1.4031 -0.5055 1.4662 2.1737 -1.1037 0.0815 2.3534 -0.8333 -2.1175 -0.6348 2.0866 1.6948 -1.5937 0.731 1.121 0.377 -0.8705 -1.0049 1.8101 1.7072 0.3648 2.3221 2.2021 1.3321 -1.1908 2.2419 -0.9334 -2.3308 -0.9727 -2.6814 -0.9214 -2.3255 2.7177 0.0299 1.887 3.1155 -0.4263 -1.2953 -2.0003 -0.1556 0.3059 3.191 2.1624 2.6225 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341E1FE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.7955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18123202203317566438 11049842 53 16325693570395829816 12741549 16 17970059148345593486 12788726 201 18334851688883526467 13140716 1 18200051602173523254 14415360 78 18128256684204430793 15444296 8 18047717607502615224 16114785 44 18267581317175635229 20642791 105 18411411792407665068 21049683 271 17908154513973142188 21304303 282 18264194821140642966 23929065 36 18339623599976918888 25223398 141 17685530596127489358 376196 1 17395587090633896057 4409770 3 18337394833698529549 5104073 3 18130517370722208202 6058803 2 17120023569808865095 6677587 24 16738865318092353397 6695519 79 17836947606701454225 9981440 41 18047755888488270305 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 706.29 11.56 9.69 2.04 29.42 8.39 0.89 -6.38 1.88 -19.14 -2.43 0.2 0.45 3.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1489.91 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 400.7 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 6 10 12 5 15 16 3 14 2 9 11 7 8 13 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 2 -0.5 22 0.4 23 -0.15 24 0.03 25 -0.17 26 -0.15 27 0.14 28 0.54 3 -0.68 30 0.14 31 -0.29 32 -0.15 33 -0.15 34 0.3 35 0.28 36 0.28 4 -0.57 42 0.15 5 -0.56 54 0.15 55 0.15 6 -0.6 62 0.4 63 0.15 64 0.15 65 0.15 66 0.37 7 -0.62 8 -0.73 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 4 14 18 19 20 hydrophobe 5 25 27 29 30 31 rings 5 6 9 10 11 12 rings 6 21 23 24 26 32 33 rings 6 7 10 12 15 16 22 rings 36 2 2 0 0 0 0 0 1 2