7428254 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 43 44 45 46 47 48 49 8 8 8 7 7 6 6 6 6 6 6 6 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 6 7 12 14 8 9 12 13 16 19 8 10 28 9 11 29 30 31 32 33 34 35 36 37 38 39 14 14 15 17 18 17 20 40 23 24 21 41 22 42 22 43 44 25 45 26 46 27 47 27 48 49 1 1 2 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 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 1 10 8 28 2 1 7 1 11 9 29 2 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 43 44 45 46 47 48 49 3.7775 1.2682 -0.3563 1.7896 -2.5185 2.5225 4.1599 1.4048 3.0844 2.6163 5.4868 1.004 -1.4482 -0.3252 -1.6106 -3.3914 -2.8454 -0.6691 -2.7682 -4.5907 -3.8996 -4.8344 -0.7771 0.3537 0.1377 1.2686 1.1606 2.301 4.3121 1.2454 0.4672 3.3427 2.9765 1.7061 3.4719 2.7542 5.842 6.2477 5.3965 -3.2913 -2.0444 -5.2969 -4.1344 -5.7406 -1.568 0.4504 0.0542 2.0653 1.8734 2.3098 -1.1793 1.2297 0.5717 0.8485 2.8608 1.119 1.8217 0.0451 3.4786 0.649 -0.1343 0.042 0.4472 -1.1594 0.1423 -1.1009 -2.2419 2.1502 0.7984 2.7641 2.0549 -3.2033 -2.332 -4.2545 -3.3831 -4.3445 3.6757 1.3589 1.5689 2.2265 -0.8511 -0.2462 4.0387 4.1593 2.7226 -0.2566 1.4295 0.4454 -1.8786 2.6503 0.2811 3.7755 2.5726 -3.1476 -1.5936 -5.0025 -3.4524 -5.1625 0.9402 -1.4994 -2.1621 -0.0234 -0.123 0.5184 0.2393 0.6339 0.3944 -0.8755 0.8199 -0.9198 -0.3846 -1.218 0.2455 0.6987 0.9365 0.1825 -0.5586 1.1016 -0.176 0.6822 -0.8224 1.1266 -0.8833 1.0657 0.0608 1.2177 -0.819 1.6893 0.2478 -0.1791 1.4464 -1.1127 -0.9342 -1.6546 0.3187 0.7117 1.8927 1.5424 -1.1874 1.7422 -0.4845 0.9774 -1.5668 1.9193 -1.6661 1.8004 0.013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0071589E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.4006 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18191308380837059012 11370993 70 18411417323602836425 11552529 35 17761488497522602460 11578080 2 17026277687788891813 12156800 1 15577291949954607122 12173636 292 18267860777512068213 12422481 6 17897992561099906178 12633257 1 18336823195163516136 12788726 201 17761495098381206998 13004483 165 17478600669534497654 13140716 1 18263376918087270041 13540713 4 17898579675109143665 138480 1 17835240047641180131 14081887 123 17548128291695737384 14178342 30 18187377553436479531 14466204 15 18338231574985189760 14790565 3 18409453570572720324 14955137 171 17979355261682700546 15230672 131 18408328779479272166 15420108 30 18341320103026221307 15927050 60 18413387636046188646 16110190 28 18335408115799717496 17980427 26 18271520892960204133 18785283 64 18265055730281811883 20691752 17 16228324768030663819 21033648 29 18272077331901973448 21120745 212 17328035771871906948 21524375 3 18272932773348605837 21731228 192 18409451426750341931 22149856 69 18120973631873565617 23419403 2 17536017870952939015 23558518 356 18122619720026748534 23559900 14 17972334923252163581 3298306 158 18338239262875974326 3411729 13 18190463761910068987 474 4 18343302535602707393 5104073 3 18046925784013221537 5265222 85 18263100941143218654 532947 4 18270401573117539550 5385378 56 18269282257353201617 58807428 26 18408888455432912531 7097593 13 18191575557672091736 7226269 152 18060696204709267304 7364860 26 18194969534975890451 81228 2 17611732801758470490 9981440 41 18411419523084820489 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 7.91 5.31 1.29 0.53 4.56 -0.32 -8.39 3.16 -2.18 -0.42 -0.03 0.05 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1162.373 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 9 31 37 29 11 6 40 33 34 32 8 30 42 10 13 17 39 18 20 2 5 3 23 24 26 7 21 25 4 38 28 16 36 35 22 41 15 14 27 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.56 12 0.63 13 -0.24 14 0.65 15 -0.05 16 -0.2 17 -0.15 18 0.05 19 -0.18 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 6 0.28 7 0.28 8 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 13 15 16 17 rings 6 1 4 6 7 8 9 rings 6 18 23 24 25 26 27 rings 6 5 16 19 20 21 22 rings 27 2 2 0 0 0 0 0 1 1