50919373 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 17 8 8 8 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 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 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 18 20 20 21 22 22 23 23 24 25 25 26 27 27 28 28 29 30 30 31 31 32 32 34 34 36 36 36 37 37 37 35 16 54 16 19 26 36 33 37 13 19 48 18 20 21 17 18 24 29 12 13 38 39 14 15 40 16 41 44 45 46 42 43 47 19 21 22 23 25 49 26 27 24 28 31 29 50 30 32 51 34 52 53 33 55 35 56 33 57 35 58 59 60 61 62 63 64 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 13 7 11 16 41 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 53 54 55 56 57 58 59 60 61 62 63 64 5.0464 -5.5309 -7.3289 -2.9212 2.0611 2.9245 -3.8139 0.7526 -1.1611 4.8493 -5.6382 -5.2878 -5.1957 -5.9385 -5.7126 -6.1331 -1.4048 0.1475 -2.7762 2.1196 -0.2328 0.8736 2.7929 4.1765 2.8101 1.8048 0.632 2.1224 4.1622 2.4941 4.845 1.3211 2.2522 2.8155 4.1785 1.2661 2.6277 -6.72 -5.168 -4.2001 -5.2821 -6.7986 -5.2452 -7.0073 -5.8373 -5.4507 -5.4122 -3.5942 -0.0333 2.326 -0.0892 1.0677 4.7532 -6.165 3.221 5.9139 1.0851 2.2825 1.5856 0.2067 1.4118 2.8971 1.5848 3.2516 4.9939 -1.5015 -0.1316 2.4198 -0.6525 -5.2969 0.426 0.4586 -0.5558 1.0505 1.5425 0.875 0.828 -0.5121 1.6889 -0.2987 0.7132 -0.6771 1.2689 0.6836 1.3619 -1.8629 1.7123 1.8618 -0.1539 -1.8144 -3.0653 2.5776 0.0701 -2.9683 2.8838 -4.2193 -4.1707 3.5913 3.7441 -0.3792 -6.4917 1.7274 2.5358 0.7462 1.5511 1.8288 2.679 -0.4695 -0.9398 -1.2153 1.1928 -0.5068 2.3481 -0.9505 -3.1198 2.4812 -0.5501 -2.1947 -2.9319 3.0125 -5.1188 4.2465 0.5803 -0.3085 -1.1542 -6.4005 -6.7967 -7.2869 -1.6917 1.2753 1.3315 1.4447 -1.6311 -1.0373 0.665 0.9372 0.4469 1.4951 -0.5738 -1.9231 0.7121 -1.9841 -3.1432 1.1166 0.9095 0.4758 1.0412 1.0999 1.2201 0.0731 0.4271 0.6573 1.964 -0.9645 0.7376 -0.4539 2.1253 -1.3374 -0.0115 0.3645 -0.6732 -1.109 -0.8875 -2.7825 -0.3159 -0.536 -0.5791 -1.9851 1.535 -3.1667 -3.126 -1.75 -2.9882 -1.3055 -4.0721 0.3269 1.6191 2.5192 1.5499 -0.6897 2.7912 1.5575 -2.1451 0.1553 0.9227 -1.7927 -3.1985 -2.5174 -3.5416 0.7418 -0.454 -0.7371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0308F7CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.2932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10369192 42 18198052578639442397 10974685 15 17418081119086057339 11135609 149 17978246163433965766 11135926 11 18333737905601236483 11991303 11 18053095125864172204 12788726 201 17687471165684439070 133893 2 17899107650547424640 13911987 19 18265891363841669985 14118638 360 17894346701518820345 15537594 2 17530680992721760145 15705408 1 18192985152900471422 15799311 1 16081081594054418189 19315958 150 18340193139185555123 19319366 153 18260270720023112415 20505436 4 17914613848829520760 20775438 99 17549858871384987885 21033648 144 17987518117769794401 21033648 29 15482124786027693977 22121540 332 17346610668589109860 22149856 69 18188190045716971651 22956985 138 18192991754387147650 23559900 14 18268705203022579219 24941158 1 18270971257341999605 32027 91 18122627425462341435 4017518 198 18260550009969582942 504843 32 18052537677790211100 6058803 2 17969775466357442977 6898599 12 17691112744022472700 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 714.04 14.13 6.86 2.32 28.01 9.65 -1.13 -10.88 -1.3 -13.64 -3.59 1.43 -0.72 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1544.237 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 393 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 40 75 62 48 107 34 79 78 41 87 5 32 96 73 23 9 82 77 64 53 99 74 72 43 95 111 28 114 118 84 24 105 113 50 16 83 80 59 14 66 22 37 101 12 61 109 108 42 103 81 98 44 13 57 100 94 45 89 6 36 92 97 104 90 29 69 85 68 7 115 102 38 86 49 15 91 93 4 60 25 46 116 88 106 76 19 110 51 47 20 35 67 2 112 21 31 3 58 63 8 33 54 30 17 70 52 11 39 71 56 65 55 10 117 18 26 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.18 10 -0.62 13 0.36 16 0.66 17 0.14 18 0.13 19 0.72 2 -0.65 20 -0.02 21 -0.3 22 0.05 24 0.31 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.18 36 0.28 37 0.28 4 -0.57 48 0.37 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.36 7 -0.73 8 0.33 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 12 14 15 hydrophobe 3 2 3 16 anion 3 8 9 18 cation 5 8 9 17 18 21 rings 6 10 20 23 24 25 29 rings 6 22 26 27 30 32 33 rings 6 23 24 28 31 34 35 rings 37 1 1 0 0 0 0 0 1 2