60193937 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 74 75 76 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 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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 20 20 20 21 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 29 29 30 30 31 31 33 33 33 34 34 34 35 35 35 36 36 36 19 22 65 28 32 36 10 14 19 16 17 28 15 21 49 28 33 66 10 11 12 13 37 38 15 18 17 39 40 16 41 42 15 22 43 46 47 44 45 21 25 20 23 24 48 30 50 51 27 52 53 26 54 55 31 56 29 57 58 29 59 60 61 62 32 63 32 64 34 35 67 71 72 73 68 69 70 74 75 76 2 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 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 14 5 22 15 43 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 74 75 76 -1.3964 -4.4008 5.3948 0.1108 -1.6946 3.1874 -2.1473 4.9801 0.5515 -0.3796 -0.2866 1.1441 1.7148 -2.548 -1.67 2.6766 2.1559 0.082 -2.0847 -3.421 -1.1029 -3.2921 -4.0231 -3.2717 1.2992 -4.5955 -5.3444 4.5768 -5.1956 -1.127 1.2908 0.094 6.3733 6.9654 6.5328 -1.149 0.1039 -0.5898 1.6564 0.3438 1.323 2.3009 -3.2688 2.5618 1.6625 2.1859 3.4985 -4.1296 -3.1249 -2.6568 -3.6773 -3.3357 -4.1827 -2.8962 -2.5222 2.2493 -4.4402 -5.3033 -6.0977 -5.7125 -6.1739 -4.5542 -2.0919 2.2347 -4.8638 4.3207 6.9172 7.5886 6.1198 6.006 8.0259 6.8808 6.4445 -0.9482 -1.6589 -1.7764 3.4786 -1.0494 1.1465 -6.4952 1.2037 1.3477 -2.4094 2.0591 0.0151 1.0625 -1.2131 0.6069 -0.3286 -0.0116 -1.1783 0.8394 1.7335 -2.5237 2.4586 2.537 -3.2488 -0.2003 3.9234 2.236 -3.172 2.4072 4.0947 1.4915 3.7907 -4.582 -4.5045 -5.1992 2.2791 1.0447 3.5127 -7.1525 2.0393 0.745 -0.1892 0.968 -0.6588 -1.1668 0.0547 2.0141 2.6276 1.6737 0.5154 1.8381 -2.6601 -0.6401 0.7564 4.7101 4.0899 1.2185 2.906 -2.6531 2.2504 1.6396 3.4263 5.1184 3.856 4.5498 -5.0631 -4.993 -1.1514 2.2673 2.4572 3.7063 4.3982 3.3931 1.1937 0.1673 0.8114 -8.1746 -7.2311 -6.6821 -0.5388 -1.9839 -1.4652 1.2075 -0.9273 -0.7743 -0.2249 0.5972 -0.877 -1.5853 -0.5435 0.428 -1.8429 -0.8897 -0.5738 -2.0498 0.1994 -0.0881 -0.4493 0.2227 0.0822 -2.2116 -0.0124 1.7146 0.2177 2.4553 0.7326 -0.6059 2.2208 0.5099 0.6476 0.7866 0.9148 1.5825 1.7946 1.3299 -1.6657 -2.6155 0.9855 1.0866 -2.8134 -1.4544 -0.0711 1.1694 -0.1968 -2.5629 -2.6964 -0.2306 -0.1698 -2.9883 -2.5806 0.3254 -1.0851 1.8724 2.1568 0.1363 3.5287 2.119 0.2974 0.6005 2.7101 2.6855 0.6109 0.877 -2.8328 1.3324 -0.0207 2.0104 1.2991 2.748 1.8107 0.9321 2.518 1.6677 0.3637 2.0947 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C9100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.3505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18338236088884729664 10190108 129 18192461669865645579 11136131 41 18189616038856926187 11386260 185 10433963403719499634 12293681 160 18124287632143179583 12741549 16 17266669799107045851 13140716 1 18265339412755551319 13540713 5 17984682447643679413 13955234 65 17977395936230032361 140371 6 18123761004253316405 14415361 349 11964837709757942336 14565420 104 18198353866105214593 14705955 166 18056753458864248904 14955137 171 17473275275217511831 15927050 60 18339654321540877695 16090146 7 18261954149850901029 16096371 109 18122342376429106904 16114785 44 18270408299062205449 17913733 40 18265905656965362537 18393751 57 18410018714959433945 19319366 153 18268720402574443677 20642791 13 18272934963909008725 21033648 29 18339375093090785076 21120745 212 17472167405346098732 21133410 32 15122073331387482532 21639891 77 17760362593078706211 23845131 108 18337119969050800201 24180151 40 18337654391520874187 283562 15 18340758343332142157 3380486 145 16908894230066028940 376196 1 18060144206631852060 4144715 1 18268710696803261048 469060 322 18187653509744601973 6058803 2 17983836910427664191 6679774 75 17750817466835417938 6691757 9 18335691780977523216 6695519 79 18124910921928729473 6697151 62 17188688087758145727 7288768 16 18202571661112354824 79837 15 18336829788022600858 9555976 147 18120370111322325440 9981440 41 18334007294075720075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 697.46 11.95 9.32 2.05 13.13 19.67 -0.02 -23.81 -6.28 -1.94 -6.63 -0.77 -0.9 -1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1487.012 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 384.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 33 35 11 26 46 28 12 18 6 43 31 36 34 4 24 45 7 8 32 22 20 5 27 23 25 37 16 30 40 39 19 10 14 17 44 21 41 9 2 3 42 15 38 13 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 0.57 2 -0.68 20 0.06 21 -0.15 22 0.28 25 -0.15 28 0.69 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.3 36 0.28 4 -0.36 49 0.27 5 -0.66 56 0.15 6 -0.66 63 0.15 64 0.15 65 0.4 66 0.37 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 33 34 35 hydrophobe 5 7 11 15 18 21 rings 6 18 21 25 30 31 32 rings 6 20 23 24 26 27 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 36 1 1 0 0 0 0 0 1 2