16219440 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 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 20 19 21 13 38 15 39 16 40 17 41 18 42 21 43 22 44 23 45 13 16 24 19 25 15 26 17 27 21 28 18 29 20 30 22 31 23 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 13 16 24 1 1 13 4 19 12 25 2 1 14 1 2 15 26 1 1 15 5 14 17 27 1 1 16 6 21 12 28 2 1 17 7 18 15 29 2 1 18 8 20 17 30 2 1 19 3 13 22 31 1 1 20 2 18 23 32 1 1 21 3 9 16 33 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 -0.2475 -1.8429 3.8377 2.0333 -1.2634 0.7358 -3.9897 -4.5853 2.9865 5.5696 -2.5193 1.023 1.9934 -1.0926 -2.0311 1.5673 -3.05 -3.7747 3.4048 -2.7585 2.9936 4.4355 -3.4254 0.9074 1.6493 -0.4859 -2.5537 1.5486 -2.5447 -4.4518 3.4014 -2.1784 3.396 4.7585 4.0412 -3.6896 -4.3206 2.522 -1.8868 1.1159 -4.6335 -4.0018 3.77 6.2099 -2.9657 0.3052 -0.5955 -0.4342 1.7916 2.851 -2.2852 2.4011 0.304 -2.419 1.0619 -3.39 -0.1911 0.9724 0.5619 1.7324 -1.1351 1.3424 0.0552 0.4408 -1.0437 -1.5742 1.5592 -2.311 -0.7708 1.613 0.8552 2.037 -0.6286 1.2121 -0.2636 -0.1305 -1.2943 -2.1643 1.9117 2.4005 -2.2223 -2.5524 1.3147 3.5649 -2.8547 2.1196 0.3982 -2.9913 1.7909 -4.1862 0.438 -1.0603 0.575 0.9744 0.0532 1.2125 0.8542 -0.8625 -0.393 -1.276 -0.4301 0.0259 -0.1967 -0.6829 -0.3789 1.098 0.6919 0.2886 -0.4784 -0.0487 0.7569 -0.5888 -0.5724 -0.9012 -1.0149 -1.5488 -1.2935 2.0703 1.6566 1.0882 -1.4158 0.8489 1.588 0.3961 -1.1674 -1.6312 0.0093 1.666 0.2712 1.903 1.5264 -1.6341 -0.3321 -1.3388 -0.7652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F77D3000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.0665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17917987300225433927 10498660 4 18336258032964008877 10616163 171 18340770441569732303 11552529 35 17846218929417555091 12173636 292 18197488533347748485 12553582 1 18124304158992970895 12633257 1 18267299824855791003 12788726 201 17416695639555447705 13032168 30 18336829813523100371 13224815 77 17894631448136639632 13533116 47 18342450414312668583 13631057 29 18268430324556465775 13760787 19 18410578379050869956 14081887 123 18127392652721166171 14178342 30 18339905100306799816 14790565 3 18196095447973759689 15238133 3 17773596014166370416 15415430 112 18411418457605986783 16752209 62 18200011951472620903 18186145 218 18187364273260196774 19050596 39 18334292028985518400 19422 9 18411697660281266603 20281475 54 18411131433441800286 21501502 16 18408600353379744770 21634736 98 18122339339881492126 23402539 116 18262234538380240052 23402655 69 18407760330912332420 23493267 7 17988650670353462593 23557571 272 18059868280399738916 23559900 14 18270108149383614281 23566358 27 18262803943564401622 2838139 119 17023474165768183556 34934 24 18334855017867971317 469060 322 14852178406866292219 474 4 17822017535960203180 5104073 3 18335983082048032792 58051976 378 18409447003392930542 7097593 13 18119799214576437954 9709674 26 18271805687973300175 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 9.27 3.01 1.03 3.9 1.06 -0.04 -1.65 1.83 -1.54 -0.15 0.24 0.05 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 837.971 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 16 53 46 58 55 7 27 61 57 14 52 30 35 9 45 36 47 34 50 39 29 31 33 60 56 42 44 49 48 59 54 8 32 15 10 22 37 51 18 5 43 41 26 6 11 28 23 3 40 17 25 38 13 12 20 2 24 19 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 15 17 18 20 rings 6 3 12 13 16 19 21 rings 23 10 9 1 0 0 0 0 1 1