20834598 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 23 24 25 25 26 26 27 20 27 10 11 6 10 30 8 11 31 7 28 29 13 14 10 15 11 16 17 18 19 23 21 33 22 34 20 32 18 35 19 36 37 38 25 24 39 24 40 41 42 43 44 26 45 27 46 47 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 8 5 10 15 20 32 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 3.6008 -1.0586 -0.9903 -1.4776 1.0993 -2.8788 -3.7528 0.7485 0.7746 -0.6757 0.2031 1.8354 -4.0733 -4.2325 1.6073 2.1109 -0.0496 2.6473 0.4869 3.041 -4.8851 -5.0442 2.4091 -5.3705 3.8855 5.1328 4.9068 -3.0442 -3.1259 -1.0788 2.0606 1.2349 -3.7046 -3.9828 2.7686 -1.0998 3.6979 -0.1552 -5.1395 -5.4216 2.792 3.2275 1.6545 -6.0022 3.6741 6.0782 5.5361 -1.3865 -2.138 0.5618 -2.188 -0.3657 -2.5313 -1.3123 -1.6811 2.0435 -2.0182 0.68 4.5739 -0.7621 -0.7457 -2.7047 2.2397 3.0684 3.5195 4.3481 -2.5867 0.3705 0.387 5.9421 0.9451 -3.6152 -3.0001 -1.6441 -3.1685 -3.1353 -2.0572 -0.1755 -3.7218 -1.2011 -1.1708 1.4577 2.9074 3.6845 5.1608 0.805 0.835 6.0777 6.1085 6.7113 1.8272 -4.674 -3.4844 -0.7762 -0.2571 1.8031 0.6179 -0.4745 0.1919 -0.3846 -0.3188 0.3171 0.1997 0.6412 0.351 -0.0805 0.9168 -1.4939 0.1654 0.4795 -0.2153 0.3378 -0.3571 -0.1375 0.9782 -1.4325 -0.2329 -0.1964 -0.3126 -0.5754 -0.5305 0.4924 -1.2651 -1.3999 -0.07 0.279 1.8393 -2.4621 0.8436 -0.4398 0.5623 -0.6867 1.9406 -2.3471 -1.2492 0.4758 -0.0365 -0.1486 -0.2659 -0.7727 -0.6639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013DE92600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.6568 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18338520712030471378 11297750 10 17608401208343977050 12166972 35 18201995517794398907 12293681 160 17969503705969099203 12788726 201 18045784485978923586 13004483 165 18267016151141012138 13009979 54 17846777404263006563 13590594 115 18267026059466540305 13690498 29 17553223012363605134 138480 1 18411140255636812194 14068700 675 17987508218101896249 14363568 33 18336557083331958017 14508225 48 18341047398562289054 14955137 171 18265913388402250451 15081414 286 18411422817050494322 15198563 99 18051980212431205092 15439362 3 18338514248373975965 15664445 248 18336816568403206954 15775530 1 17754194281027785474 16087824 20 18050853213292756849 16988056 13 18336813230486130845 18785283 64 18264208187047147930 21285901 2 17700696159825320119 21641784 216 18124049944204934238 21796203 349 17834440806131441553 23559900 14 18340201990026474688 23929065 36 17833246650962870794 24771293 8 18200861938380166058 24771750 20 18119262898031269460 4017518 198 17842275063530545676 5171179 24 18270664373344520537 532947 4 18196096766649194270 6443956 14 18409729582281802676 7164475 11 17978507525622953190 9981440 41 17689993857390100953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 10.27 7.27 1.04 7.37 11.12 -0.01 -6.54 2.45 -11.12 0.64 1.05 -0.3 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1145.936 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 27 36 9 14 32 38 29 19 10 26 3 33 24 28 13 15 35 8 22 16 31 18 37 5 21 11 12 30 4 23 17 7 6 25 20 2 34 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.28 10 0.62 11 0.54 12 -0.14 13 -0.15 14 -0.15 15 -0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.01 3 -0.57 30 0.37 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.54 6 0.44 7 -0.14 8 0.12 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 20 25 26 27 rings 6 7 13 14 21 22 24 rings 6 9 12 16 17 18 19 rings 27 0 0 0 1 1 0 0 1 4