60794198 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 16 16 8 8 7 6 6 6 6 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 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 7 11 11 13 12 34 12 11 14 7 8 22 23 12 24 9 10 15 25 16 26 14 17 18 19 27 19 28 20 29 21 30 31 21 32 33 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 7 1 6 12 24 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 -0.0759 -3.0591 3.1739 2.7593 -1.3546 1.6912 1.2923 2.3873 3.7753 1.6412 -1.4751 2.4554 -3.6694 -2.6049 4.4174 2.2832 -4.9947 -2.8793 3.6714 -5.2388 -4.1962 2.3465 0.8195 0.9605 4.369 0.5597 5.4983 1.7023 -5.8136 -2.0721 4.1712 -6.2574 -4.4051 3.9363 -2.5692 -2.0668 -1.7476 -3.4246 -0.2797 -0.5794 -1.4732 0.6895 0.7125 1.8374 -1.5273 -2.3376 -0.5036 0.3208 1.8836 3.0084 -0.0399 1.6558 3.0316 1.2853 2.1239 -1.1229 -0.2807 -0.8907 -0.1736 1.8338 1.9018 3.9022 -0.689 2.3195 3.9435 1.664 3.1517 -2.2994 0.3744 0.5841 -1.5687 -0.1022 -0.1599 1.06 -0.1206 0.6236 0.488 0.3568 0.2301 -0.577 0.188 -0.189 0.0854 -0.0458 0.2094 -0.5573 -0.1814 -0.1595 -0.5383 1.7548 1.6575 -0.9882 0.6959 0.459 -0.0196 -0.2536 0.504 -0.8544 -0.4947 -0.1498 -0.822 -1.8454 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039FA55600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.1953 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18191866932052469593 10871710 139 17691967480841339711 1100329 8 16391548144925183891 11370993 70 18337949099027657265 12173636 292 17907290306170105820 12403259 415 18115870707650513509 12422481 6 18191839333204698888 12617007 42 17986959540108547694 12633257 1 18114723993604076336 12769317 202 18341886415828083984 13402501 40 18408321094622262340 138480 1 18122341277027962394 14508225 48 17768828472289048582 15163728 17 18044393827207709044 15196674 1 18336262465301939928 15806764 133 18196397873542262835 17093844 170 18411980244071949472 17834072 32 18337107981180132288 21860390 5 18271523113621572980 21864079 5 18408597067940642923 23227448 37 18411133671515478607 23558518 356 18115026449501783275 23559900 14 18340484461214473955 3298306 158 18342461499259113444 4280585 95 18053669075609263710 474 4 18410568479451757777 5081480 168 17842313339176119094 5104073 3 18261398806743412603 5265222 85 17977678829295491932 5281201 14 18340488868072004607 59755656 215 18410858750611577316 633830 44 18339634526479176191 7808743 9 18120090834508527208 9709674 26 18409729569333733619 9981440 41 18193269913184681130 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.15 10.21 3.97 0.87 6.05 0.63 -0.08 -6.01 -0.38 -3.07 -0.47 -0.35 0.24 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 888.938 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 67 45 32 84 38 86 53 49 11 87 60 77 5 44 2 50 35 64 76 79 20 39 63 85 78 83 51 30 96 25 58 19 80 69 91 66 81 94 56 61 71 62 97 17 54 48 47 52 40 75 93 29 89 42 4 74 92 10 70 9 43 31 68 90 41 73 65 55 21 88 6 26 46 82 33 22 13 8 15 98 57 3 18 95 24 14 28 34 16 23 7 37 12 59 27 72 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.29 10 -0.15 11 0.43 12 0.66 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.57 6 0.14 7 0.29 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 12 anion 5 2 5 11 13 14 rings 6 13 14 17 18 20 21 rings 6 8 9 10 15 16 19 rings 21 1 0 1 0 0 0 0 1 1