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1 1 1 1 1 1 1 1 14 15 17 18 51 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 77 -0.0706 -0.9281 1.3047 -3.2491 3.1601 6.011 5.6034 -1.9975 0.6862 1.6113 -0.3564 1.2566 -0.233 1.4534 1.8894 0.7412 0.1843 2.5671 -0.986 0.1818 -2.1628 3.7959 2.358 -2.1483 -0.9825 -3.3596 3.3778 4.8159 4.6067 -3.2712 -4.6759 -2.0353 1.2095 -4.9717 -5.6375 -3.1057 -6.2289 -6.8949 1.8764 6.1419 5.653 -7.1905 1.4303 2.6539 -0.1409 -1.339 1.8035 1.489 -0.8045 -0.5923 1.2677 2.7646 2.1823 3.9444 1.39 -0.9696 -4.1203 1.0019 0.5021 2.1942 -4.2328 -5.4223 -2.3927 -4.0784 -2.895 -6.459 -7.6434 1.8785 1.0806 1.6907 5.4518 6.0572 7.1545 6.4985 5.8026 4.7351 -8.1692 -2.7106 -0.9596 0.6298 1.7635 3.0731 0.8066 2.8497 -1.719 -4.0502 -4.3804 -5.0585 -5.8113 -5.8877 -0.8673 -1.9987 -2.9424 -0.1651 0.1322 -0.2268 0.5462 0.403 0.017 1.1601 1.1142 1.1847 0.2971 2.0729 0.9296 1.9577 -0.4095 0.8807 -1.0823 1.3798 2.1573 0.1617 2.4514 2.715 0.7195 3.1195 -0.2717 4.023 1.9961 -3.6882 -4.3093 -5.6548 -4.5913 -6.5165 -6.0406 -5.4205 -6.9122 -1.3527 -2.5289 -1.6276 -0.776 1.1962 1.7315 -0.5249 2.438 0.9283 1.3378 2.7315 -0.8338 3.2807 2.9049 1.7662 3.7093 0.1601 3.9774 3.2975 2.2302 -0.1679 -1.2445 -0.2175 4.6319 3.7602 4.6084 2.4306 2.1044 -1.4823 2.4385 1.805 -2.3757 0.735 -1.0914 -3.3543 0.3812 -0.6984 0.502 -1.0777 -0.767 0.0048 0.9537 1.2072 0.4758 -0.2878 -0.2819 1.6718 0.1201 0.362 -1.207 1.327 2.0971 -0.7284 -1.4766 0.0925 -0.8268 -1.8674 -0.4857 -2.307 3.6479 -0.9637 0.2244 3.0449 -0.7316 0.4564 -2.9953 1.659 -0.283 -0.0216 -1.5269 -0.3815 1.3955 0.617 -0.44 -2.1211 -1.5781 -0.6384 -0.9617 0.5733 1.9441 1.0777 -1.6942 3.0253 -2.5374 3.4551 4.3521 4.1256 -1.5175 0.6053 2.9755 3.2656 3.8738 -1.1031 1.0098 -3.6758 -2.2638 -3.6073 2.5035 1.1623 2.0727 -0.6144 0.769 -0.3965 0.1594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF87E100000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 189.0794 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.941 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17981027641287279973 10673678 19 18408888425574168293 11421498 54 18343018848664897265 12788726 201 17832703848701339858 15439362 3 18410577284630600278 15815584 197 17241343368825048857 19319366 153 18272647918185693127 21033650 10 17559141880997570168 21716022 299 17772473382887960282 23559900 14 18046907070629520503 244849 19 17534369768143705441 25223398 141 18265332995979725667 27425 322 18340769337826006220 4017518 198 18342462513837571534 4144715 1 17970920951821693357 469060 322 16482772945550546078 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 812.4 13.24 6.39 2.85 9.67 12.34 0.6 -16 -1.04 -5.35 -2.21 -0.12 -1.58 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1770.852 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 7 67 49 12 47 68 26 32 59 10 45 37 14 52 40 41 28 65 61 54 56 69 34 58 70 29 39 19 57 63 16 11 51 35 31 13 25 38 60 21 55 64 20 66 44 5 53 4 36 42 50 8 23 22 30 48 15 27 6 33 3 9 24 62 46 43 18 1 17 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.57 10 0.3 11 0.3 14 0.29 15 0.06 16 0.57 17 -0.14 18 -0.14 19 0.08 2 -0.23 20 0.08 21 0.03 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.06 27 0.08 28 0.08 29 0.08 3 -0.36 30 -0.14 31 0.03 32 0.71 33 0.28 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.28 4 -0.36 40 0.28 41 0.28 42 -0.15 5 -0.36 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.36 77 0.15 8 -0.57 9 -0.66 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 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 10 11 12 13 rings 6 17 19 20 21 24 25 rings 6 18 22 23 27 28 29 rings 6 2 19 21 26 30 32 rings 6 31 34 35 37 38 42 rings 42 1 0 1 0 0 0 0 1 1