7458 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 53 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 21 21 21 22 22 22 20 19 21 19 5 6 23 24 7 25 26 8 27 28 11 13 29 9 30 31 10 32 33 12 34 35 15 16 14 36 37 38 39 40 19 41 42 17 43 18 44 20 45 20 46 22 47 48 49 50 51 1 1 1 2 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 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 5 11 13 29 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 -6.5006 7.6536 6.9517 -2.1118 -3.1964 -0.7513 -4.6257 0.3765 1.7683 2.8628 -5.0718 4.24 -4.7763 5.3474 -5.5762 -4.9768 -5.9854 -5.3859 6.7208 -5.8901 9.0107 9.9164 -2.0393 -2.3575 -2.9258 -3.203 -0.8277 -0.4812 -5.3004 0.109 0.4307 1.7324 2.0262 2.875 2.6386 4.4648 4.2224 -5.7953 -4.5784 -4.0848 5.1604 5.3561 -5.6538 -4.5775 -6.3751 -5.3006 9.1222 9.2754 9.6524 9.8031 10.9641 4.1202 0.864 -0.7271 -1.337 -2.1735 -1.5428 -1.9832 -0.7147 -0.9053 -0.0956 -0.529 -0.3881 -2.6601 0.435 -0.001 0.2755 1.3313 1.6078 0.106 2.1359 0.6365 1.5453 -1.6108 -0.2711 -3.2359 -1.9143 -1.2865 -2.6049 -2.5406 0.3478 -0.955 -0.6306 -1.9709 -0.3382 0.9741 -1.4569 -0.1778 -2.5416 -3.7347 -2.2617 1.5017 0.2395 -0.6171 -0.098 1.7227 2.2183 0.8535 -0.41 2.5953 1.3528 1.3972 -0.1759 0.3979 -1.1162 0.201 -0.4901 -0.4714 0.066 0.1533 -0.4585 0.2398 0.0084 -0.3656 1.4338 0.293 -1.1801 1.144 -1.2331 1.091 -0.2504 -0.0975 0.0037 0.807 1.2591 0.1528 -0.4371 -1.5576 -1.5354 -0.421 -0.6005 0.09 1.2229 -1.5198 -0.4171 1.3091 0.1521 -0.2597 -1.4424 1.8189 1.3501 2.1823 0.1267 1.3714 -2.0719 2.0813 -2.1694 1.9865 -1.0645 0.1922 0.6431 1.879 0.5304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D2200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.0123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18411982472658562897 10666366 153 18060430093436670686 11315181 36 17846780707087088593 11607047 191 12325062918312860607 12091667 2 18341895237759812855 12664476 115 18272370906112007011 13885169 127 18410293631736581458 14598715 104 18201427095709693008 14671636 106 9294994779056524748 14729087 3 18413669119538071078 14919807 6 18269006289041185406 15152005 1 9005611011019148689 15183329 4 18130786737489071058 15461852 350 17561077046788615815 155225 5 18196655094992140697 15716309 27 11025517220238688191 17093844 174 18335139816970254907 1754908 1 12685088220770872804 17780758 139 12757150161231067799 1818759 1 13406786706940380328 195137 175 18335424595356922060 20982279 24 13768757969218733688 21054139 6 11743836954157124973 22288116 15 13398629467557270373 23522609 53 17241631518576433838 23523788 1 12469216584563202729 270888 7 18193275184064445101 4169191 19 17418102026822933546 437795 83 17275390880256228456 444735 82 18266740372045465864 44555599 121 18113624529780447876 44802255 64 17632292380871419191 54039377 194 11815605420536219117 59567204 34 18413670197285361817 6327066 14 18265893563334086261 636775 72 18411698772947464717 9980921 7 18113893816215239093 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.95 30.79 3.39 1.09 82.49 2.44 0.07 22.83 1.82 -9.99 0.36 -1.11 -0.09 1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 865.654 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 76 15 58 77 57 43 20 88 56 117 79 33 45 3 42 73 51 86 11 16 36 118 68 30 37 81 8 13 99 109 25 62 4 61 96 21 9 114 50 100 52 119 64 26 2 74 102 27 67 80 113 122 53 7 23 107 103 121 39 108 66 69 93 97 6 83 85 82 75 112 89 87 24 38 116 120 115 63 91 54 104 29 41 92 18 72 124 70 17 48 78 65 105 60 14 5 40 101 31 12 71 98 49 35 47 84 127 44 123 106 90 28 10 59 94 110 34 46 111 55 22 125 128 126 32 95 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.08 11 -0.14 14 0.06 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.43 20 0.08 21 0.28 3 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 13 hydrophobe 1 3 acceptor 6 11 15 16 17 18 20 rings 22 1 0 1 0 0 0 0 1 1