44301701 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 8 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 21 21 22 23 23 25 26 26 27 28 28 28 29 29 29 30 30 30 16 22 28 24 29 25 30 24 8 14 15 9 19 42 9 10 31 11 16 12 32 33 14 34 35 13 20 36 15 17 37 38 39 40 41 18 21 43 44 19 22 23 24 25 45 46 47 26 27 48 49 27 50 51 52 53 54 55 56 57 58 59 60 2 1 1 1 1 1 1 2 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 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 6 10 9 31 2 1 9 7 11 8 16 2 1 12 10 13 20 36 1 1 13 12 15 17 37 1 1 20 12 24 25 4 49 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2.5111 4.7149 -1.4904 -4.3846 -3.0406 -0.8783 1.5409 -0.1491 1.2706 -0.8125 1.3692 -2.285 -3.0331 -0.0509 -2.2413 2.3387 -3.317 3.1504 2.628 -2.9711 -4.0615 4.229 3.2023 -2.5215 -3.9284 4.8078 4.299 5.8367 -0.9898 -5.7436 -0.1584 -0.2657 -0.7412 1.6999 2.0648 -2.2568 -4.0001 -0.137 -0.3055 -2.736 -2.2262 1.0363 -2.4094 -3.9882 -4.8986 -4.4728 -3.4051 2.8177 -4.4041 5.6589 4.7631 6.0897 6.7144 5.587 -0.1762 -0.5958 -1.7779 -6.0766 -5.8605 -6.3755 1.3251 -0.6224 -2.8556 -1.1265 -1.8637 2.4307 0.8735 1.3509 1.5723 -0.0021 3.0928 0.0424 1.2556 3.6182 2.5593 1.0303 1.09 0.0721 0.0316 -1.2679 2.288 -0.6836 -0.8069 -2.0147 -1.7611 -1.5268 -1.5886 -1.4525 -3.6169 -1.4436 1.5241 -0.7826 -0.2371 3.3436 3.5674 0.2122 1.3533 4.0188 4.4118 3.4304 2.7485 1.0023 0.915 0.2406 2.5789 2.0475 3.1515 -0.8651 -2.7145 -2.1668 -2.2532 -1.2734 -1.1786 -2.5145 -4.2495 -2.948 -4.2571 -0.8578 -2.5047 -1.1792 2.0477 1.8188 -0.5327 2.3236 -1.9121 -0.2254 -1.3244 0.4506 -0.07 0.1856 -0.2701 0.6453 0.0217 -0.0394 0.2807 0.8801 -1.4805 0.1428 -1.1469 0.399 -2.027 0.5561 -2.0845 -0.8134 1.1984 -0.3911 -1.7009 2.1307 -1.6372 2.5744 1.5383 0.7295 -0.8824 -1.2857 0.4309 1.7322 0.5356 0.9786 -0.7488 -0.1585 1.3635 -2.1878 -2.0664 -1.6261 -1.3841 -3.0138 -2.169 -3.0975 1.0074 -0.1812 -2.4252 3.1807 1.5356 2.0349 -1.2725 -2.4083 -2.0447 3.4363 2.8206 1.719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3FD8500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.3591 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.079 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18188502361899786419 11135609 12 18335989752153725072 11796584 16 17896315818910561882 11991303 11 16805593739227796255 12156800 1 12125126584469662419 12403259 327 16343718650245604723 12422481 6 18129685048808982227 12553582 1 18340778121208361662 12633257 1 17703791452745161690 12714826 92 18259993686316872829 13140716 1 18409452483529243833 13726171 33 18119845514609135028 1813 80 18337120054317240744 20511986 3 17677599892335182836 20600515 1 18338795603107621456 20764821 26 18343017817513972543 21033648 29 17845936225641991312 21421861 104 18265905833269608856 23559900 14 18341054009013018380 3027735 51 17910109110350027301 3052486 1 18335985286020499534 3383291 50 18340476791109648231 44062 13 17967250867131419745 5104073 3 18409451379717355112 56633871 153 18201173104297845911 57527293 21 18131345345858115274 7970288 3 18186804720188902202 9709674 26 18059566950058296044 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.08 10.8 3.81 2.25 4.28 0.75 0.38 -6.6 4.67 -2.48 -1.01 -0.48 -1.17 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1242.906 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 14 11 6 8 9 12 2 4 5 3 13 10 7 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 12 0.14 14 0.27 15 0.27 16 0.42 18 0.09 19 0.1 2 -0.36 20 -0.12 22 0.08 23 -0.15 24 0.71 25 -0.07 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.43 30 0.28 4 -0.36 42 0.4 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.81 7 -0.87 8 0.27 9 0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 5 6 8 9 11 14 rings 5 7 9 16 18 19 rings 6 18 19 22 23 26 27 rings 6 6 8 10 12 13 15 rings 30 4 4 0 1 1 0 0 1 5