3014260 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 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 8 9 9 10 10 10 11 12 12 13 14 15 16 16 16 11 26 6 6 7 7 13 14 9 10 17 18 11 12 16 19 20 13 14 21 15 15 22 23 24 25 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 1.4576 -2.5172 -0.5174 -1.4636 -3.1695 -1.2864 -1.9461 2.5901 1.1332 3.3794 0.6197 0.2831 -0.744 -1.0806 -1.5942 4.8559 2.7169 3.0182 3.2752 2.9709 0.7048 -2.6579 4.9992 5.3067 5.3927 2.3742 -2.0707 -2.6204 -3.4796 3.4807 2.1375 -2.4931 2.3289 0.5157 0.2933 0.6556 -0.9969 1.3952 -1.1852 1.2069 -0.0833 0.9154 1.4347 -0.2682 -0.2528 1.4797 2.3926 -0.2269 1.8404 0.0923 1.0121 -1.8124 0.3327 -0.3218 -0.036 0.0795 -0.2446 -0.1207 -0.0419 0.6124 0.3711 -0.6959 0.24 0.2774 0.0155 0.0527 -0.0782 -0.4423 1.2015 1.2487 -1.3011 -1.2937 0.38 -0.2532 0.1253 0.1213 -1.3912 0.151 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DFE7400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.9357 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 17906169551286047509 10967382 1 17907010682065921219 11833330 49 18192706976284940064 12173636 292 18338515236058114476 12553582 1 18121773100083914042 13140716 1 18122343750860339209 13380536 305 17834964070380668918 14508225 48 18124306361973265812 14648413 74 17399520022299152353 14790565 3 18338812186044994697 15490181 8 18049713032249863747 16945 1 18339350959125392032 17134986 127 18119814612408584596 193761 8 18339074878654498507 19591789 44 18267874873658128195 20510252 161 18269837678381888216 20645476 183 18334298626218893148 20645477 56 18411143528544914216 20645477 70 17758672249028772077 20671657 1 18047191856656523810 21501502 16 18336256865123541266 21524375 3 18189888717175819496 2255824 54 17619347606817350477 2334 1 17689710187590149425 23402539 116 18199465643832130974 23419403 2 17130136735609561496 23526113 38 17632581522533284204 23530152 11 18267581299927076901 23552423 10 17548411510450535161 23557571 272 18199761408903669476 23559900 14 18272935999892645772 23598294 1 18335974358921793106 2748010 2 18265901246054346617 3071541 12 17547014030944635632 3071541 250 17615978041606404892 352729 6 18267013973228102651 458136 41 18052834545719181897 559249 180 18335701603836806418 573450 72 18261943129677001752 68521 5 18265897041191712614 7364860 26 17547006325683583889 81228 2 18268147745735970697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 289.96 5.3 3.74 0.68 7.09 0.16 -0.01 -1.31 1.18 -4.13 0.11 0.28 -0.02 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 605.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 11 0.08 12 -0.15 13 0.13 14 0.13 15 -0.15 2 -0.52 21 0.15 22 0.15 26 0.45 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 0.14 9 -0.14 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 9 11 12 13 14 15 rings 16 0 0 0 0 0 0 0 1 6