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1 9 7 10 17 34 3 1 10 9 11 15 35 1 1 11 10 20 13 25 2 1 12 8 18 23 36 1 1 13 2 11 19 22 3 1 23 3 12 27 56 3 1 26 4 22 24 61 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 -1.5351 4.3316 -3.9756 2.5657 -5.0845 3.1319 -1.2413 -1.8851 0.3003 0.7704 2.3372 -3.3944 2.8962 -1.3769 0.1463 -2.0342 0.8709 -3.4355 2.3871 2.8291 -1.6346 2.5586 -4.3224 2.4819 2.9179 3.0229 -5.7334 -6.1722 -5.0523 3.6889 3.9614 2.6891 2.9902 0.7237 0.3676 -3.7475 -1.7353 -1.7416 0.4006 0.5322 -1.5855 -2.1036 0.6175 0.4169 -4.1845 -3.6828 2.8451 2.7301 3.922 2.435 -0.5665 -2.071 -2.0811 3.0416 1.4845 -4.2389 1.3975 2.8985 3.1025 -1.378 4.1181 4.5955 -6.3349 2.9423 -7.1505 2.9921 4.6317 4.6798 4.4297 1.9726 2.2073 3.442 3.6782 2.068 0.6979 1.8641 -0.7959 3.9988 0.0118 -1.7306 0.7023 -0.5619 0.7808 0.5269 0.5724 -0.1876 1.9119 -0.7666 -0.7711 1.8622 2.107 1.3102 2.1861 0.4128 -1.8418 3.1102 -1.0088 1.6003 -0.6142 2.9023 -0.5725 -0.1507 -0.2851 -2.7609 -4.0273 -4.615 -5.8681 -0.0115 1.3413 -0.2977 0.0299 -1.718 -0.8999 -1.6487 2.1975 2.7336 2.2243 2.9577 1.8191 1.5303 1.4868 3.1744 0.2901 -0.4936 -2.0368 -2.7175 -1.7795 4.0199 3.3289 -2.0785 1.6719 1.4483 -0.5067 1.5894 2.8963 1.216 -0.5998 4.8105 0.2208 -2.9894 -2.4164 -3.8028 -4.7715 -4.8592 -3.8826 -6.6413 -5.6487 -6.2741 3.067 0.5268 -1.1955 -2.6734 -3.0436 0.0352 1.6596 1.0227 1.4857 0.0237 -0.1104 1.0674 0.4742 -0.422 -0.5266 1.0246 2.0274 0.7322 1.8992 -1.5762 1.8446 -0.4455 0.18 -2.4658 0.6386 -1.8876 0.2517 -0.9295 -1.862 0.9067 0.1027 -0.5121 -1.3197 2.1194 -0.5903 2.104 -1.0846 -0.8279 -1.5834 0.0005 0.0838 1.685 3.0871 1.5078 1.3503 -0.3104 2.6096 2.2327 -1.5893 -2.0487 1.9799 1.3519 2.843 -0.0627 -0.4462 0.3987 -2.6124 -3.4692 1.7206 3.4193 -1.9362 1.2008 1.1488 -2.2928 -1.179 1.7227 1.3495 -0.6956 0.7579 0.2808 -1.1697 -0.6902 -2.1424 -1.7471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA2FF700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.6483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.276 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11069576 57 18342737395131653766 11135926 11 18264225715399344682 11285246 1 17972315105940685079 11720765 8 18042108891563118260 11796584 16 16486692593245509789 12166972 35 18339923710162872015 13224815 77 17775017824630105873 13533116 47 18412543202298787995 14068700 675 18128816344428576498 14114206 34 17393069252230710618 14674994 50 17402052197788689716 15183329 4 17203325637999591609 15419009 47 17833817279985540429 15420108 30 16901027787094748361 17349148 13 17917430887059639559 1813 80 18119537535642239798 18365409 1 18056469793823852446 18681886 176 15266495295870336424 19319366 153 18200589336305027614 20775530 9 17979082587225796602 21033648 144 17388266902788110621 21304303 282 17546441641322777412 23559900 14 18335420205119455226 25222932 49 17629471175636766279 25223398 141 17831576848907628226 34797466 226 17676482904653972723 376196 1 17170682361003560884 437795 70 17681262270587356389 44802255 64 16885022656623521516 46194498 28 18040434386814690279 463206 1 18202557359330363559 469060 322 13179314139746407834 484985 159 16899898588906391474 5081480 168 17024618614667937070 513532 50 17095516327249871448 5223283 242 17825378592961670471 56633871 153 17481719550083076195 70251023 43 18337674101167422179 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.8 10.63 5.19 2.52 14.73 6.85 -0.78 4.26 -4.6 -11.27 -2.05 0.73 -1.61 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1378.495 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 71 30 34 102 108 122 45 48 117 78 25 70 72 119 90 99 47 65 121 96 58 35 27 115 83 75 22 109 88 14 31 89 56 86 5 104 63 39 107 79 61 76 20 111 18 106 13 100 36 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