22749730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 9 10 10 10 11 11 12 13 14 15 15 16 16 9 22 6 6 7 7 12 13 9 10 11 12 15 17 18 13 19 14 14 20 16 21 23 24 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 -2.0851 0.1232 0.5153 2.6054 3.705 0.3048 2.6404 -0.9393 -0.9252 -2.2091 0.242 0.2705 1.4377 1.452 -2.9565 -4.1812 -1.9883 -2.8459 0.2084 2.3737 -2.4682 -1.93 -4.6672 -4.7162 1.3445 3.204 3.4238 -2.8059 -0.9467 2.7118 -1.5589 -0.7487 0.6386 -1.4728 -1.4767 1.2979 -0.8175 0.5699 -1.8971 -1.4663 -2.372 -0.8642 -2.5578 1.104 -2.6109 2.294 -1.818 -0.76 0.4513 -1.2636 0.8852 0.0212 -0.3704 -0.125 -0.1132 0.4563 0.3114 0.7621 0.3154 0.026 0.0298 -0.1149 -0.4746 -0.7971 1.3526 1.4171 0.4304 -0.3376 -1.1337 0.3237 -1.7006 -0.1722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015B222200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.5124 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17834675276689963199 12138202 78 18265328602565434095 12553582 1 18338530689139559090 13140716 1 18337679598451183002 14181834 199 17902490911849868511 14508225 48 18337387145822900414 15042514 8 18049729520777298723 16945 1 18121792874012598323 18186145 218 17896022399841174143 19868273 325 18410578348859628250 20510252 161 17837210368568257648 20645477 70 18048866692223799375 20671657 53 18411981373221106535 20871998 184 18051989021134698315 21029758 11 18411699919513094714 21160774 45 17976255742745855645 21524375 3 17036396927111986089 22112679 90 18126595399005337081 221490 88 17976260463105460931 23114952 82 18043241547537732077 2334 1 18410019848602946090 23402539 116 18126556817767810823 23419403 2 17465892342394140204 23530152 11 17402052695545972894 23557571 272 18270690762034771086 257057 1 18411130303691419082 2748010 2 18410854356442944610 3071541 12 18194687200915679585 3071541 158 18262234546606093191 3091708 16 9283570856853071506 458136 41 17542527358089074123 6338986 31 18412537713066943295 6992083 37 18128555777167656923 7364860 26 18196933494370288353 81228 2 18191874422417294866 84936 182 17769940409109090185 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 289.96 4.91 3.65 0.84 4.6 1.98 0.05 -3.25 1.23 -3.24 0.19 0.24 0.29 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 608.003 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 6 4 5 3 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 0.28 11 -0.15 12 0.13 13 0.13 14 -0.15 15 -0.29 16 -0.3 19 0.15 2 -0.52 20 0.15 21 0.15 22 0.45 23 0.15 24 0.15 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 -0.14 9 0.08 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 9 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 8 9 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 6