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-0.5261 -0.9328 -2.3599 -1.4464 -0.0488 -2.464 -3.5574 -3.8833 -2.9508 -0.8006 -0.0661 -0.1743 -1.8736 -1.3762 -0.3228 -0.5128 -3.0265 -1.7738 -3.2482 2.536 3.7075 3.8925 1.6382 -1.727 -2.3518 -1.7462 -3.8109 -3.2 -4.2362 1.7978 2.6923 1.6072 2.4362 0.8671 -0.0338 2.5054 -1.6681 -0.2524 1.1946 0.0205 2.1974 0.2653 0.4933 -0.7962 1.6396 0.3439 -0.1635 -0.3387 -0.1977 -0.8142 1.7983 -0.4711 0.4265 -0.6164 2.3356 -1.8582 -0.4904 -1.6697 -2.2897 -0.0389 -1.7915 -0.521 -0.8886 -2.6412 -2.1898 0.4225 -0.0556 1.787 0.8647 2.6249 1.2079 -0.4502 -1.6357 -1.2345 2.4459 2.0922 0.318 0.6544 -0.4538 -1.0205 2.2929 1.8959 -0.3837 -0.1368 -1.5341 -0.2162 1.0899 2.9338 2.9956 2.016 -2.3413 -2.0089 -3.0984 0.9267 3.4258 0.9669 -2.1558 -0.5382 -3.6543 -2.8517 -1.111 2.2179 0.5433 3.6967 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411E3D000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.6686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17678179291549163207 11488393 25 18272364244654835810 11513181 2 18201430411182034535 11607047 141 17702690790683562387 12156800 1 16517073039759986486 12422481 6 18337942506194667185 13140716 1 18191009124415888457 13540713 4 18337380548574188189 14725015 67 18263641779756297439 15297060 5 17908161106721996284 15840311 113 18200890496066207761 17909252 39 18272378521184071974 1979834 28 18268152126623860768 20028762 73 17615978042250515723 20775438 99 17980720979466954295 22182313 1 18334566937168288469 2260408 40 18267889313949945449 23559900 14 18336262332242506140 238918 7 18267849735931761688 4093350 32 18202566177235014083 4403749 210 17767091548912828440 46194498 28 18271523117985715854 508706 21 17968645021979490653 59755656 215 18340769329631807012 6823239 73 18264201422769049240 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.04 12.5 5.16 2.45 8.62 0.33 0.29 4.35 2.47 -5.41 -1.84 -1.22 0.08 5.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1535.605 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 393.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 28 39 5 63 24 66 49 32 25 21 16 53 31 58 27 20 44 67 42 51 46 36 61 56 45 34 18 55 41 3 60 14 59 40 19 54 65 7 12 30 23 64 38 50 62 8 2 10 57 29 47 11 33 43 17 35 13 6 9 15 26 37 68 48 22 4 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 2 -0.57 20 0.41 21 0.12 22 0.27 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.09 34 -0.15 35 -0.15 36 0.16 37 0.16 4 -0.57 5 -0.66 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.37 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 8 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 21 23 25 26 rings 6 24 27 28 30 31 32 rings 6 8 33 34 35 36 37 rings 37 3 2 1 0 0 0 0 1 2