15051730 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 8 8 8 8 8 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 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 7 10 10 29 15 32 16 33 20 8 9 23 11 14 9 10 21 11 22 12 24 25 13 15 26 14 16 17 27 28 19 18 30 19 20 31 34 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 8 6 9 10 21 3 1 9 6 8 11 22 3 1 10 1 2 8 12 3 1 12 10 13 15 26 3 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 1.7209 3.4685 1.0658 -1.1893 -4.5252 2.9287 0.554 2.1124 2.2693 2.1545 0.9065 1.1283 -0.3077 -0.546 1.3185 -1.381 -1.8455 -2.9047 -2.6736 -4.2545 1.2801 3.0003 3.9149 0.1811 0.9222 1.3221 0.632 2.3278 3.5014 -2.0176 -3.4974 0.1037 -0.2476 -5.0521 -0.3439 0.7549 2.1073 2.7135 -1.8348 -1.9537 -1.1148 -0.8788 -2.2237 0.2154 -2.4058 1.3593 0.8279 -0.4144 2.552 1.5303 -0.9309 -0.2162 1.0105 -0.7544 -0.7495 -2.3204 -1.7413 -2.6982 -3.1933 1.6926 3.3763 2.9693 1.3377 -1.8884 1.5658 2.0323 2.9119 -0.146 1.2491 0.0617 1.9256 -1.4322 0.5041 -1.5115 0.9631 -1.0743 -0.2759 -0.0304 0.2962 -0.3424 -0.2207 0.4191 0.6095 -0.7831 0.4704 -0.0892 -0.7115 -0.0275 -1.7591 0.5244 -1.3688 -0.473 1.0571 -1.37 0.3917 0.5572 0.837 0.9569 -1.1547 2.0418 -1.5392 -0.4868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.98 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.364 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18263082274366101543 11067466 332 18260830448692941852 12035758 1 18126555946132439824 12423570 1 14440647177493526088 12778500 126 17773344338543126147 13140716 1 18050841423126864642 13464513 79 18264211481492895987 13533116 47 18129950091678460291 14252887 29 18337117868669439035 14790565 3 17400649220593711461 15001771 113 17979919302630921040 161256 15 18408319999468593589 16945 1 18041289755057364662 17492 54 17461182086136362244 19049666 15 18267010674809504069 20588541 1 18337677524124260442 20645477 70 18341321293306857455 20691752 17 17313106328428301817 20905425 154 18335413522197918814 22721475 48 18408326574979075657 22802520 49 18265614273466756247 2334 1 17760365895638940203 23419403 2 17986083272385504056 23557571 272 18259698991277824821 23559900 14 17690268319393014402 238 59 18123715812544098357 2748010 2 18267289946393781660 3060560 45 18341333404376296574 31174 14 18273212032206652733 3323516 105 18341057375518058206 7364860 26 18200875174778307793 7832392 63 18197221347690230609 81228 2 17968380052873353893 84936 31 17632568383653306310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 372.28 5.63 2.84 1.2 5.01 0.55 -0.08 -2.78 0.53 -0.8 0.05 -0.47 0.33 1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 825.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 6 4 5 7 2 9 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.26 10 0.65 11 0.46 12 0.14 13 -0.14 14 0.1 15 0.28 16 0.08 17 -0.15 18 0.09 19 -0.15 2 -0.68 20 0.42 21 0.1 22 0.1 23 0.36 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.45 34 0.06 4 -0.53 5 -0.57 6 -0.68 7 -0.49 8 -0.04 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 1 7 10 12 13 14 rings 6 13 14 16 17 18 19 rings 7 1 6 7 8 9 10 11 rings 20 4 0 4 0 0 0 0 1 3