54687591 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 17 17 9 8 8 7 6 6 6 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 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 16 24 25 11 39 10 8 10 14 9 10 11 12 26 27 13 28 29 15 16 17 18 19 15 30 31 20 21 32 22 33 23 34 24 35 24 36 25 37 25 38 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 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 -5.0871 -4.5692 4.2959 2.014 0.6066 -0.977 1.4466 -2.1206 2.8361 0.3288 1.1197 -2.7612 3.2257 -1.2392 -0.2544 -4.0967 -1.9853 3.5933 3.2197 -4.6564 -2.5448 3.9551 3.5816 -3.8804 3.9492 -2.7918 -1.7922 3.5685 2.9249 -2.279 -0.4948 -0.9464 3.6023 2.9474 -5.6978 -1.9289 4.241 3.5792 1.5369 1.3941 -3.6747 -3.7275 3.1989 0.7434 1.6662 1.9359 1.1828 1.6248 1.3898 2.6404 -0.0142 0.1969 2.3964 2.8782 -0.0026 -1.1577 -0.6286 -0.3034 -1.1343 -2.2894 -1.9542 -1.629 -2.2776 -2.4544 2.0311 0.888 2.2707 1.8734 2.568 3.4494 -1.1955 -0.2533 0.3255 -1.127 -3.174 -2.5974 -2.0184 3.6536 0.4691 -1.2652 -0.4066 -1.8997 1.961 0.5269 0.0851 1.2933 0.5608 0.95 -1.0165 0.6521 0.3025 -0.6148 -1.377 0.2497 0.4617 1.3652 -0.9996 -0.3433 -0.1313 1.1258 -1.239 -0.5338 -0.1764 1.4547 2.2984 0.0586 1.6262 -0.8693 -2.2671 0.7754 2.385 -1.8424 -0.6579 -0.2716 1.9528 -2.2528 -2.6139 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342776700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.1011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18272380767140913622 10369192 42 15580109061674625781 10906281 52 17677625326958138104 10928967 22 18193851348746338034 11069576 57 18196926901632848150 11796584 16 17988375835549471365 12422481 6 18127434288550878179 12553582 1 18187094931391920426 12596599 1 18059306386934503859 12633257 1 17987531311513058939 13583140 156 17059762442508471169 14117953 113 18124598574605573967 1454969 45 18264202677585555208 14863182 85 17836359719956233024 17492 89 18340770467661633551 17818456 19 18271818873918641937 17974551 9 15190807909048490026 1813 80 18259705588131430449 19141452 34 18341051809462222569 20626108 58 18339352067200749626 20775530 9 18341618134980538790 21315759 227 17900534885212860067 21344244 181 17760344618651025261 23379529 103 18053389799576713406 23559900 14 18060145323070192696 25222932 49 16841907515030651991 26353 1 17458630020732326972 340366 18 18407759227543762813 397830 11 18124853696634251682 4280585 95 18261103072248568250 46194498 28 17533766359329038367 463206 1 18335143033668891834 5081480 168 16588027930872274285 56633871 153 18341619149046631299 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.23 10.33 4.45 1.47 4.48 1.58 -0.07 9.06 -0.42 -0.57 -2.04 -0.67 -0.46 -1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1057.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 15 43 72 64 8 68 80 27 65 76 61 24 77 82 57 48 59 10 17 12 81 45 58 63 19 42 29 13 40 73 18 54 60 67 69 30 41 44 66 36 39 79 56 34 35 22 51 16 47 53 49 6 75 31 38 32 78 52 23 14 71 21 25 3 50 62 46 37 4 74 33 26 28 7 20 1 70 5 55 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.62 11 0.08 12 -0.14 13 -0.14 14 -0.04 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 0.19 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.53 5 -0.57 6 -0.47 7 -0.12 8 0.44 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 donor 1 5 acceptor 6 12 16 17 20 21 24 rings 6 13 18 19 22 23 25 rings 6 6 7 10 11 14 15 rings 25 0 0 0 0 0 0 0 1 3