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1 1 2 1 1 11 2 12 13 45 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 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 7.5463 -4.1777 0.5191 2.1294 -9.8426 -6.9863 -9.4343 2.6517 -5.414 8.1118 -3.4827 -3.9687 -1.989 -5.3039 -6.3889 -1.4155 -1.1793 -0.0323 -6.1799 -7.6208 0.2037 0.7773 -8.6438 -7.2028 -8.4348 0.2911 1.4169 2.8846 3.7681 6.0543 -9.9729 -5.699 7.2373 -10.3246 4.828 3.8512 5.971 4.9943 8.9837 9.1195 9.9234 10.2363 11.0192 11.1756 -3.8115 -4.0098 -3.3835 -2.043 -1.6157 -5.2091 -7.7379 0.7697 -0.6801 0.2994 1.2521 1.4183 2.6365 2.7899 3.9386 -10.9873 -9.2851 -9.8791 -5.7054 -5.5013 -4.9095 -9.7807 -10.8504 -11.0623 4.7678 3.0588 6.7847 4.9862 9.8078 10.3683 11.7583 12.0344 2.2522 -2.581 -2.9568 -2.2293 0.142 3.8183 2.8708 -1.9438 -2.0182 0.1285 -1.5847 -0.2693 -1.7581 -0.7324 0.2129 -2.2813 -1.3952 -2.4418 1.5865 -0.2679 -1.5557 -2.0791 0.6247 2.4793 1.9983 -2.2328 -1.2363 -1.8343 -1.312 -0.0167 -1.275 4.2257 0.6536 3.24 -2.0558 0.0796 -1.4082 0.7272 2.2757 1.0469 3.3071 0.8459 3.0822 1.8684 -1.7071 0.5036 0.0766 -2.5752 -0.9845 1.9267 -1.3427 -1.2518 -1.7269 -2.967 -0.67 -0.5502 -2.4414 -0.7606 -2.0231 -1.4802 -1.6941 -1.7584 5.3199 3.8712 3.9425 3.7377 2.3612 3.9378 -3.1399 0.6938 -2.01 1.8118 4.2574 -0.0986 3.8675 1.7116 1.0569 -0.8059 0.9029 -1.248 1.0095 -0.1152 0.7693 2.4102 -0.4051 -0.2929 -1.5707 -1.0015 -1.4823 -0.5231 -0.1849 -0.3233 -2.5585 -0.2409 -0.3083 0.2584 -2.4761 -1.3173 0.5786 0.0117 0.455 2.1059 2.3045 -2.3918 1.9558 1.0187 1.1075 -0.5748 0.5332 -0.2814 1.4372 2.0057 0.9686 1.5372 0.1047 -0.5483 -0.0529 -1.3883 -0.8899 -1.5499 -2.6113 -1.7717 -0.1431 0.514 -3.4653 -0.6429 0.3382 -3.3499 2.1279 2.9189 3.2277 1.4482 -3.269 -2.5863 -2.162 1.4653 1.85 0.129 -0.6179 -1.5922 0.1297 -1.0904 -0.6678 0.1243 1.3947 2.4234 0.5711 1.5858 0.4592 -1.9086 -1.0258 -2.1968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041222AF0000001F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 179.9836 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.146 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10055352 69 18410571816694361049 10952577 141 18342738532970861686 11411753 3 15287297862958924018 12013929 112 15410897353153543005 12120059 9 11242235351545583114 12124843 1 15840982403901525964 12125137 17 17676775357425220012 12758862 65 13912613710276327985 14117953 113 14764629716548481886 14201967 126 18408884062183665372 14359421 15 9655283844885513597 14664723 55 17561083626705036665 14747281 78 18408045092447119906 15198563 99 15482400789537577506 15320295 40 10807941474832179634 15347590 135 15719384028171961424 2026 5 8646774408545044913 21585481 104 18343304774087270622 21895431 317 11383570966829315036 23528940 14 10591779662793233868 2747138 104 15141236577692443998 3986486 107 17703788154859020486 44575985 191 17917159312304617860 9689198 14 18411416215427706866 9962374 69 14635161157062717211 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 858.3 43.52 4.47 2.21 15.37 3.41 -0.07 52.3 -0.85 -3.53 -0.5 2.53 -1.64 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1871.075 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 471.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 31 125 116 128 9 15 60 129 76 104 68 24 42 103 106 62 97 17 87 110 74 78 49 92 80 94 121 127 85 56 61 39 84 23 117 44 64 88 32 131 79 102 109 22 27 124 120 91 38 113 54 70 28 126 48 123 29 71 41 95 114 21 5 83 57 118 100 45 37 99 107 50 130 105 52 119 111 108 36 86 63 89 33 26 6 59 101 98 93 65 30 7 18 66 73 72 122 90 96 115 55 46 112 53 58 67 69 16 81 19 10 13 132 35 14 40 47 11 4 34 20 82 51 12 77 1 75 2 8 43 3 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.08 10 -0.57 11 0.42 12 0.06 13 -0.14 14 0.3 15 0.09 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.22 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.08 26 0.28 27 0.28 28 0.28 29 0.08 3 -0.36 30 0.05 31 0.28 32 0.28 33 0.33 34 0.28 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.04 4 -0.36 40 0.23 41 -0.15 42 -0.15 43 -0.15 44 -0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.36 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.36 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 10 33 39 40 rings 5 2 9 11 12 14 rings 6 13 16 17 18 21 22 rings 6 15 19 20 23 24 25 rings 6 29 30 35 36 37 38 rings 6 39 40 41 42 43 44 rings 44 1 0 1 0 0 0 0 1 2