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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 0.9705 2.1553 2.0714 3.5936 0.7788 0.5098 2.9601 5.5281 -3.2358 5.7942 -6.0925 -5.4452 -5.2567 -3.9901 -3.8047 -7.5312 -1.8445 -8.4709 -1.1848 0.2045 -1.1163 0.9511 0.2725 -9.0901 -8.7232 2.6905 3.2352 2.4239 4.6254 -9.9617 -9.5947 3.4927 -10.2141 5.4363 4.87 5.3496 6.5035 5.5688 4.7173 5.5517 3.8489 4.6832 3.8318 2.9378 -6.0832 -5.9814 -5.4825 -5.2849 -5.6813 -3.5626 -3.9527 -3.7482 -3.247 -7.8688 -7.6086 -1.7447 -1.5927 0.8042 -8.9 -8.2572 -10.4436 -9.7931 3.0584 -10.8931 6.514 5.5005 5.5975 7.1219 7.1799 4.7296 6.2083 4.6696 3.1627 -3.6015 5.2517 3.2222 4.5918 -3.7611 -4.5878 -0.0329 -0.858 -0.7506 -0.1001 -0.4675 -0.3297 -1.4189 0.1273 -0.954 -0.9643 -0.8388 0.1454 -2.0175 -2.0943 0.2522 -1.017 0.165 0.9087 0.4114 -3.4356 -2.2494 -1.0536 -2.1834 1.938 1.4405 -4.5412 2.2039 -3.283 -4.4613 -1.0149 1.1148 2.2693 2.681 2.9301 3.7533 4.0025 4.4141 4.1934 0.517 0.3969 -1.2925 -2.4287 -1.4876 0.1108 1.1606 -0.0133 -1.703 -1.3814 -1.7915 -2.8811 1.1942 1.0414 0.7131 -0.1815 2.5326 1.6461 -5.4645 3.005 -3.2358 -5.3152 -0.2828 0.9319 1.3425 2.171 2.62 4.5167 5.2512 0.569 1.1299 1.9058 2.621 1.997 -0.3886 -0.9118 -2.0525 0.0613 0.1227 0.4397 -0.9417 1.302 -0.8396 1.4006 0.3194 -0.0686 -0.0649 0.2671 0.1322 -0.5349 -0.3311 -0.6657 0.9249 -1.4106 0.3167 -0.1613 -0.489 -0.3417 0.569 -1.7667 0.6148 -0.7769 -0.047 0.4312 -0.8348 -0.2086 -0.4269 0.5984 -1.6553 0.3955 -1.8582 -0.8329 1.4911 0.9288 -1.5596 -1.4683 0.8721 2.3106 -1.85 -0.4726 1.9628 1.9742 1.2777 -0.3982 0.618 -0.7919 -1.0289 1.9769 -2.193 1.3396 -2.8145 0.9883 -1.0541 -0.186 0.6599 1.1028 -1.0946 0.6227 1.5588 -2.4637 -2.8148 -1.0115 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1965E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.8491 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.944 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17986672778418031856 11181472 205 18057050108487585483 11578821 258 18337953369502341229 12522641 24 18341891896333058149 12925494 130 18196372743761908720 13008946 282 18411689968190259385 13165053 371 18261112929066975437 13692115 27 17839464389740702726 14017579 104 17822283566793446377 14400156 413 18335134259161410781 14537116 161 18202291311865215572 14937079 2 18337391539385091835 15320295 198 18334021621949488885 15351339 4 18273223010396977792 15439362 3 18197493128709710472 15890870 6 18336551625125123740 20156587 191 18261664880131651013 4625314 4 18409733958875310503 4760202 170 18340480093781288701 5109719 28 18333450945587246481 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 854.09 27.51 7.11 1.54 88.83 3.07 -0.29 16.65 5.88 -17.34 -2.33 -0.22 1.44 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1876.624 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 70 69 18 75 27 62 41 51 37 30 53 59 17 47 32 22 67 16 60 48 58 76 7 29 42 63 34 56 24 77 8 46 28 5 64 36 4 57 45 12 44 61 68 21 71 26 52 38 72 9 40 49 55 50 74 31 11 20 15 6 13 39 73 65 23 10 66 19 33 25 54 14 2 3 43 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 1.32 10 -0.73 14 0.37 15 0.37 16 0.14 17 0.1 18 -0.14 19 -0.15 2 -0.34 20 -0.01 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 0.09 28 0.4 29 0.09 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.54 37 0.44 38 -0.14 39 -0.15 4 -0.34 40 -0.15 41 -0.14 42 -0.15 43 -0.15 44 1.16 5 -0.65 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.37 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.57 9 -0.84 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 6 1 20 22 26 27 28 rings 6 17 19 20 21 22 23 rings 6 18 24 25 30 31 33 rings 6 26 27 29 32 34 35 rings 6 38 39 40 41 42 43 rings 6 9 11 12 13 14 15 rings 44 0 0 0 0 0 0 0 1 2