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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 -2.3407 1.5547 -2.3974 -3.9555 -1.7756 2.1952 -2.0257 -3.2649 -3.0865 -1.2206 -4.3155 -0.7895 -2.8681 0.4546 0.7907 -0.1945 -1.5369 1.453 -3.0601 3.2353 2.0701 0.0815 3.3295 4.5629 -4.2325 -3.1281 2.3473 1.3512 2.0031 -5.4729 -4.3684 5.4713 4.8762 -5.5409 6.6933 6.098 7.0066 -1.5693 -1.2828 -3.9524 -3.4201 -2.4092 -0.4302 -1.4204 -5.0667 -4.7753 -4.7967 -2.1884 -3.7494 -2.3628 2.9534 2.0403 2.8719 -0.6787 4.0895 3.6564 -4.1977 -2.228 3.3417 1.5633 1.6279 2.1341 1.2407 -6.3857 -4.4216 5.2398 4.1983 -6.5067 7.401 6.3438 7.9583 -3.4745 1.2094 1.5563 3.2683 -1.2046 0.7346 1.7585 2.0874 2.7418 1.2406 3.0747 -0.204 2.3508 -0.5133 -1.9004 -2.8874 -2.5511 0.5697 -0.9367 1.7303 -2.283 -4.2141 2.2559 1.184 -1.2049 -0.4096 -3.6028 -4.5676 2.8067 -0.946 -0.1508 2.0259 -0.1611 -0.4189 1.5228 -0.6644 0.1776 0.8475 2.563 1.2307 2.5601 3.6063 1.97 1.3868 2.2799 3.9943 3.4507 3.2064 2.5579 1.4774 2.5669 0.104 -1.5546 -4.9887 3.0449 1.455 -1.6022 -0.2235 -3.8711 -5.5935 3.5962 3.234 2.0248 -1.1512 0.2534 3.0762 -0.8373 -0.2176 2.1784 -1.7109 -0.2141 0.1919 -1.3379 -0.3449 -2.0718 0.4273 0.8533 -1.7523 -2.6017 0.1797 0.4625 -0.6683 0.2608 -4.0531 -0.1781 -0.5452 -0.464 0.06 -0.2979 1.0315 0.9824 -0.9848 -0.8344 2.4249 0.4972 0.3249 2.321 -1.3515 -1.2814 2.9341 0.908 2.9042 -0.1442 0.6918 2.1976 -0.5909 0.2453 -0.3962 -2.158 -1.8468 -2.5873 1.2081 0.2048 0.2533 1.5303 -0.5788 -0.2901 -2.6181 -4.136 -4.6702 -4.4793 0.3286 1.6357 -1.0712 -0.7754 2.4826 3.1007 -0.6863 2.901 -1.6962 -1.5667 2.2751 3.9334 3.0058 0.3564 3.9108 -0.3003 1.205 2.6518 -1.0897 0.4004 -0.743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04005C5100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.0284 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200047238259417000 11578080 2 18267029362686872025 11828422 8 15943695171852785797 12107698 1 17676773170738207024 12422481 6 18334021622028779083 12522641 33 18189886527866729541 13149001 5 17686059401581361479 13383668 1 18260544537659470155 13540713 4 18118416055319541631 14202776 33 17969231203975349988 14415360 78 18058724844257731496 14840074 17 18261680384266795458 15276724 80 18042125534930954628 15324884 4 16811250554543755957 15439362 3 17833267523829202332 15775530 1 18192712237630420555 19315958 150 18267314136736932521 21033648 144 17986661787427382984 21033648 29 18270102609097647736 22182313 1 18262807254857255255 25223398 141 18334856143091679500 3298306 158 18272082769635978934 350125 39 18341619251966947842 469060 322 18266167504610820085 5080951 261 17845073233805881814 513202 73 17895187796894444130 5265222 85 18338245976622131556 550186 7 17894622652070186093 56638632 10 17917710201746675496 59755656 215 18413675703311739110 59755656 520 17704079520338461167 6691757 9 17988058068916826282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 729.78 13.18 5.01 2.73 13.97 4.28 0.76 -6.74 -2.71 -0.53 2.32 -3.71 -2.57 4.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1581.542 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 81 93 60 40 14 42 45 77 71 64 85 63 75 24 58 51 39 7 68 87 84 3 16 79 17 78 5 55 62 20 80 31 74 44 28 49 83 73 57 19 91 48 86 67 89 82 35 46 41 95 11 90 92 18 54 33 76 53 12 6 94 66 38 65 10 27 13 30 23 26 52 72 47 25 56 4 34 61 22 15 88 32 21 8 9 37 43 29 2 69 70 36 59 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.57 10 0.41 11 0.27 12 -0.03 14 -0.01 15 0.03 16 0.09 17 0.54 18 0.62 19 0.12 2 -0.57 20 0.44 21 -0.15 22 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.9 47 0.36 5 -0.29 52 0.37 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.27 70 0.15 71 0.15 8 0.27 9 0.27 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 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 6 donor 6 15 16 21 22 27 28 rings 6 19 25 26 30 31 34 rings 6 24 32 33 35 36 37 rings 6 3 4 7 8 9 11 rings 6 5 12 14 15 16 17 rings 37 2 1 1 0 0 0 0 1 2