3033769 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 17 17 8 8 8 7 7 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 18 19 20 21 22 22 22 19 20 15 17 22 18 39 8 11 13 12 15 34 9 12 23 10 24 25 11 26 27 28 29 30 31 14 32 33 35 36 37 16 17 18 19 20 21 21 38 40 41 42 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 8 6 9 12 23 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 3.8878 5.1643 -0.0028 1.1462 2.2804 -4.2313 -0.5338 -2.7973 -2.6976 -4.0845 -4.9078 -1.9109 -4.656 -6.1399 0.3244 1.7303 2.0779 2.652 3.3971 3.9713 4.3439 0.9863 -2.4992 -1.9379 -2.4396 -4.5072 -4.0519 -5.9474 -4.8848 -2.0075 -2.1846 -4.4157 -4.1278 -0.1734 -6.4263 -6.7504 -6.4011 5.3728 1.336 0.7324 1.8956 0.1677 3 -2.1738 -0.9914 1.9413 -2.6563 -0.2864 -0.803 0.0333 1.0456 1.6706 0.9992 -1.1818 -0.9368 -1.2405 -0.7369 -0.3531 0.9841 -1.3425 1.3458 -0.9811 0.363 2.3007 0.5355 1.8067 0.573 1.465 2.7568 0.8895 1.611 -1.9071 -1.6918 -0.3297 -1.8899 -0.5769 -1.7979 -0.3338 -1.8572 0.645 -2.7521 1.4308 2.7706 3.0225 0.0569 0.7373 -1.6284 -0.4882 0.1166 0.241 0.6225 0.2665 1.4097 1.5164 0.4299 0.5084 -0.9929 -0.9777 -0.4722 -0.1836 -0.2051 0.1008 0.0682 0.374 0.3577 -1.8577 -0.6656 1.1993 2.3652 2.507 1.3843 0.7542 -0.4813 -0.3063 1.4392 -1.8747 -1.1072 1.5453 -0.0793 -1.0344 -1.8446 0.5713 -0.0854 -2.47 -2.2445 -1.9265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4AA900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.9358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18343862247393088171 11545043 162 15791740710968820017 12107183 9 17694789519263029803 12166972 35 18409448111479064681 12236239 1 18201997720384569314 12403259 118 18202278070127074649 12403260 363 18343018878624043097 12616971 3 18342184341040864649 12633257 1 18260830367252334210 12670546 56 18412541015780158451 12760667 363 17751637650848786098 128620 24 15626227918330069387 13167823 11 18272931609565917143 13533116 47 18340483460544661699 13911852 28 18046620106294884826 14178342 30 17904192982426396362 14251739 40 18411419496903695839 14251764 18 18411416211797039978 14739800 52 17631156662848874184 14790565 3 17828498182392024804 15196674 1 18412546513676238721 15527383 91 18333734585649493386 17349148 13 18341898497882050979 17357779 13 17749380447633367997 17492 89 18202289057144840343 192875 21 18410294744143647693 19377110 9 18059586810430022363 200 152 18343860035490322463 20028762 73 18272082773551852926 20157964 124 18335697282519139887 20511986 3 18200579333568846633 20715895 44 17911243819704572001 20739085 24 18259989288539575628 21033648 144 18334572494724016469 21033648 29 17167855370784928205 21033650 10 17344661225439691177 21065198 48 18342740719304120985 21709351 56 18341890745207645047 23184049 59 18410294696677214542 23402539 116 18272364244596774231 23557571 272 16343717538302690401 23558518 356 18043819907481221370 23559900 14 18261109720288353731 2748010 2 18194095467003907596 351380 180 18410855451812624977 439807 62 18268983371508079023 474 4 18261394510974256057 5104073 3 18410017645332157883 57724786 102 17023482914178897261 67856867 119 18343578551406660873 7495541 125 17274814792335153163 9971528 1 18186519916801777772 9981440 41 17471852983622662480 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 428.92 12.33 2.72 1.26 10.43 0.87 0.22 -2.08 -1.11 -3.13 0.14 0.95 0.4 -1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 876.185 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 251.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 31 48 45 49 69 42 6 25 68 22 37 46 23 11 44 40 64 17 47 54 14 24 38 52 29 65 67 34 41 3 10 27 51 20 33 59 19 4 7 21 5 26 55 56 2 66 53 50 58 43 12 57 28 9 63 62 32 35 30 15 16 13 36 8 60 18 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 11 0.27 12 0.3 13 0.27 15 0.54 16 0.09 17 0.08 18 0.08 19 0.18 2 -0.18 20 0.18 21 -0.15 22 0.28 3 -0.57 34 0.37 38 0.15 39 0.45 4 -0.36 5 -0.53 6 -0.81 7 -0.73 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 7 donor 5 6 8 9 10 11 rings 6 16 17 18 19 20 21 rings 22 1 1 0 0 0 0 0 1 7