40813 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 8 8 8 7 7 7 7 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 2 -1 7 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 19 19 20 11 7 7 8 11 23 10 11 24 18 20 14 9 21 22 15 18 12 13 16 25 17 26 16 17 19 27 28 29 30 20 31 32 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 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 -0.7547 6.388 5.8745 -1.9402 0.2958 -5.7063 5.5601 -3.2045 -4.0447 1.6065 -0.7866 2.5442 1.9788 4.2269 -3.9405 3.8545 3.289 -4.9247 -4.7285 -5.5875 -3.7262 -3.0259 -1.8966 0.0977 2.2675 1.3107 -3.2605 4.5581 3.5445 -5.0398 -4.6724 -6.2235 -0.2174 -0.1182 -1.6792 1.4923 1.2232 -0.0892 -0.6905 1.2217 0.258 0.7474 0.7372 1.3685 -0.3498 -0.205 -1.1022 0.8925 -0.8261 0.7214 -1.9681 -1.4164 2.1783 0.8294 2.2533 2.0256 2.2243 -0.8828 -1.5063 1.4011 -1.6832 1.7805 -3.041 -2.0488 -1.5032 0.974 -0.4815 -0.4958 0.0305 1.354 0.2246 -1.1407 -0.3456 0.0779 -0.7304 0.9026 -0.6987 0.1743 -0.5617 0.9508 -0.6506 0.6058 0.1885 1.1253 -1.258 -2.1488 0.175 0.6232 1.5131 -1.3604 -1.3053 1.6049 -1.2686 0.8121 0.0441 1.7359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00009F6D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.7705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.801 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 13398622840391071056 11128504 68 16371014022046704124 11370993 144 17988089894201995845 11545043 162 18334287652356126613 11552529 35 17416678258139090559 117890 112 11743839162102455162 11796584 16 17897714363257036298 12236239 1 15936410022544742292 12507557 5 13830128412801676899 12596602 18 17917993914422660683 12616971 3 16917344861609791288 12670543 26 7925638821163137488 12670546 177 12468352475359465617 13288520 33 17749109998322878773 13668630 136 15574717988722633803 14123255 352 11167942459179691271 1420 363 18333452036482565752 14251751 18 18334859419840139166 14251757 5 14852186090467547177 14251764 18 17561361811936920111 14341114 176 18343022198507441552 14455015 7 18412262822385367052 14528608 73 12035449449740433906 15183329 4 9151184151000277420 15188451 53 18270678796683295103 15238133 3 14620796028743997056 15348495 7 18059572541878505131 15537594 2 17530680987951838211 15716309 27 18259985976417877778 15880784 105 18339645645943725489 17349148 13 16660364774903987585 17780758 139 18343867719276466657 17844677 252 18334296465660952549 1813 80 17603588556059823173 18222031 100 16805316721235220172 18769570 83 13254797932102002906 18927931 339 18113336406172821799 193927 3 17676493886590001441 200 152 14562526262909924741 20281389 69 12175621771865596750 20621476 21 18260276251867558907 21054139 6 16515682251897698546 21150785 3 16877672262293457662 21403212 168 18339652145036482881 21623969 137 18131071524085994670 22289505 5 7925916980667890070 2303208 19 18411700955038037190 23035841 295 17530966878207598313 23402539 116 15792008935433320076 23522609 53 18045533917223163868 23559900 14 18261663840052972717 26918003 58 18202563969220988137 270888 7 12247143878883961883 2767999 5 12247681560637016435 2838139 119 10087641485484535243 2916195 48 10591753290437833358 300161 21 12391514169803024540 351380 3 17313104168143985795 465052 167 18341612586752873230 5104073 3 17202463646057224026 5924683 9 17632009884125131647 602551 16 18040995180404248603 6328613 192 12750944573106445034 7226269 152 14333411155179725179 7495541 125 18335417985117546740 8863177 126 18411136965592143522 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.06 16.1 1.63 1.17 4.12 0.29 -0.03 6.73 -5.16 -0.79 0 -0.57 -0.06 1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 796.708 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 30 5 28 7 12 25 14 10 29 6 20 26 22 27 8 24 18 11 9 13 19 21 23 16 1 17 15 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.12 11 0.69 12 -0.15 13 -0.15 14 0.13 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.52 20 0.16 23 0.37 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 4 -0.73 5 -0.55 6 -0.62 7 0.91 8 0.44 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 10 12 13 14 16 17 rings 6 6 9 15 18 19 20 rings 20 0 0 0 0 0 0 0 1 3