11637071 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 8 8 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 14 14 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 33 15 4 8 9 16 5 17 18 10 11 7 12 13 14 15 19 20 21 22 23 24 25 12 26 13 27 28 29 30 31 32 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 7 6 14 15 19 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 -4.4452 -2.3997 3.9015 3.1488 1.6528 -1.0943 -2.5722 3.6059 3.5224 0.8691 1.09 -0.5135 -0.2925 -3.3733 -3.0998 4.9767 3.3796 3.5305 -2.824 2.5775 3.7944 4.2635 4.1759 2.4947 3.6481 1.3086 1.7028 -1.1208 -0.7285 -3.0009 -3.3029 -4.4353 -4.7632 -1.0035 -1.9114 -0.4419 0.8193 0.7402 0.5938 0.5153 -0.7773 -1.6301 0.2287 1.1799 0.155 1.1061 1.3492 -0.9234 -0.2543 1.0243 1.6901 0.8896 -1.1173 0.0863 -1.5867 -2.4821 -1.9685 -1.3894 -0.1094 1.5864 -0.245 1.4537 2.379 0.9287 1.3892 -1.9309 0.4106 0.0534 0.0363 -0.431 -0.2474 0.0905 0.272 1.5003 -0.8511 -1.2695 0.9404 -1.0994 1.1103 -0.7487 0.2332 -0.073 -1.4849 0.119 1.2738 1.6567 2.1465 1.8372 -0.631 -0.6872 -1.9119 -2.2034 1.7397 -1.907 2.0431 -0.7844 -1.7582 -0.4834 0.3775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B1914F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.4613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18272365360676478177 10498660 4 8214144032056238707 11132069 177 15482667961771914068 11543360 7 17968107459625007756 11769659 78 18260544537130987450 11796584 16 18334575759136973243 12251169 10 17060054878220140800 124424 183 18202276983600822165 12500047 106 18335693906479763765 12644460 14 17845655996570124680 12670546 177 14057015965175996930 13296908 3 18202004309038201860 13581323 91 18411984680208339141 13675066 3 18059849537330984588 13705890 14 18260550034937234500 13760787 19 18334863822350461620 14252887 29 17346606257472566454 14289901 80 18189054346875352032 14350558 41 18409738369510538278 14993402 34 16153707652182336569 15239191 94 18187363242104230906 15309172 13 16128377060151584860 15653759 3 18343864445994474073 16945 1 16774082881619394860 177051 138 18413112757784933046 17834074 16 18409167696926590695 18186145 218 17967532350550644900 19026448 4 18335416872225196860 19026448 5 18113059332984013340 19422 9 17748545939439784964 19862831 5 15502369019713315077 200 152 17531247236640550408 20281407 28 18272091595371655544 20281475 54 18271816704506015112 20645477 70 18335985345548531462 20671657 53 17385441046277079573 21501925 9 18060419127087554672 22485316 2 18040994021153299604 22854114 59 14764349331638486346 231179 274 7853574604211714568 23402539 116 15936402313416017156 23559900 14 18342739568706371380 26918003 58 18270674277949911954 474 4 13182733771206499674 4990 188 15213299746264963379 568465 68 16988572362960046627 58051976 100 18040435469230493885 76465 3 18129653227232560959 81228 2 17344650135544463632 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 296.95 7.7 1.57 1.23 0.52 0.46 0.07 2.86 0.57 0.39 0.06 -0.61 -0.06 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 605.183 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 7 3 8 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 33 0.5 4 0.14 5 -0.14 6 -0.14 7 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 8 9 hydrophobe 6 5 6 10 11 12 13 rings 15 1 1 0 0 0 0 1 1 1