3034026 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 50 51 52 17 8 8 8 8 8 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 1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 19 11 47 17 21 25 52 27 8 11 13 18 9 12 28 10 16 29 15 17 30 14 21 14 31 32 17 33 34 35 36 20 22 23 19 37 38 39 40 41 20 42 24 25 43 44 45 26 46 27 48 49 50 27 51 1 1 1 2 2 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 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 7 8 11 13 18 1 1 8 7 12 9 28 2 1 9 8 10 16 29 1 1 10 9 15 17 30 1 1 11 2 7 14 21 1 1 15 10 20 22 23 1 1 19 1 16 20 42 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 43 44 45 46 47 48 49 50 51 52 -3.6593 3.2548 -0.1556 5.4992 6.0887 -5.9664 2.0409 1.0346 -0.3416 -0.9525 3.3033 1.8105 1.4683 3.2686 -2.3983 -1.2792 0.0866 2.2988 -2.6737 -3.2549 4.6027 -2.4181 -2.9807 -4.3952 4.7413 -4.1121 -4.9109 0.865 -0.211 -1.0444 1.4408 1.7371 1.3588 2.0976 3.9071 3.5763 -0.8546 -1.3437 3.0024 1.3884 2.7167 -2.6092 -1.9641 -3.4473 -1.8839 -2.4531 3.99 -5.0015 4.4059 4.1576 -4.4715 6.3492 3.3736 0.2289 -2.5071 0.6378 -1.9339 -0.9488 0.0212 1.1147 0.9757 -0.4125 0.5158 2.4142 -1.3346 2.0501 -0.6194 2.1197 -1.5125 0.0013 1.9464 0.5991 -0.0717 -0.7278 -1.9231 0.4628 -1.5742 -2.0428 -0.853 1.0206 1.0394 -0.4507 3.2134 2.7707 -1.4199 -2.1644 2.4144 2.5709 3.0749 2.1671 -0.7908 -0.1901 0.9436 1.9915 -1.6581 -0.7148 0.0919 -2.8466 0.6926 1.3058 -2.0488 -1.9595 -3.0095 -1.5764 -0.1593 1.9671 -1.0505 -0.3441 0.4553 1.5556 -0.1785 0.2602 -0.4118 -0.0414 0.5727 0.0603 0.2483 0.4018 -0.6175 0.0012 -0.3703 -1.7119 -0.6019 -0.1942 0.1101 -2.1601 -0.0851 0.5072 0.2347 0.6135 0.9385 1.3454 -1.4978 1.0568 0.7111 -0.9734 1.3349 -0.0865 -0.4105 1.316 -0.3325 1.0971 -1.9863 -2.2878 -2.0794 -1.6935 -2.5178 -2.5419 -2.6492 -0.3085 2.4035 0.8162 -0.6896 1.0737 0.9459 1.3213 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4BAA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.6696 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338784629481108728 12107183 9 17756417163058034776 12236239 1 17748829609561521916 12403259 226 18339635741222158921 12403259 415 18130782369786951584 12403814 3 18271804662055806229 12422481 6 18343589520874525363 12553582 1 18337661009753695065 12596602 18 17603305968407104832 12633257 1 17131555036884497465 13009979 54 18041007219329701724 13073987 5 18334573530264724256 13140716 1 18194969767125306811 13224815 77 18409163350620023741 13583140 156 17387666470701718573 13675066 3 18201714072191167816 14178342 30 18336551495516605157 14223421 5 18410580544225973173 14341114 176 18334580156702884242 14420673 8 18193839245697062314 14790565 3 18410580604218956436 14955137 171 18341338850426274888 15196674 1 18410008815211829108 15209289 33 18260266369094660483 15685185 35 16884157388096724852 15788980 27 18407755936896966614 16945 1 18340193202227961990 17349148 13 17775284984570171150 17492 89 18336542823835034426 17844677 252 18335708234485492216 1813 80 17385441059230455973 19591789 44 18411134753541210382 20261772 1 18342739658457670371 20739085 24 18264781011341762453 20775438 99 11751197296444401113 21033648 29 17916848163055585312 21267235 1 18408611352796264482 21279426 13 18268149743497325406 22182313 1 18058740091259172303 23402539 116 18130493155437013356 23522609 53 18119845531493715028 23559900 14 18198901419117064646 23845131 108 17690575083216428569 312423 11 17968105243211094205 335352 9 18339638940967292756 350125 39 18411423920567283129 392239 28 18263097629454752499 4340502 62 14620524444971532615 460360 51 18055652624133071014 465052 167 18334304200759441387 5104073 3 18411410684089838512 5265222 85 18342746247781632318 59755656 215 18335420123684309999 7097593 13 17680693848903849251 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.17 11.43 2.86 1.24 4.34 1.22 -0.24 -3.04 3.62 -1.5 -0.04 -0.43 -0.3 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.561 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.29 10 0.06 11 0.34 13 0.06 15 0.28 17 0.45 19 0.43 2 -0.68 20 -0.28 21 0.45 23 -0.29 24 -0.14 25 0.34 26 -0.14 27 0.54 3 -0.57 4 -0.57 46 0.15 47 0.4 48 0.15 5 -0.68 51 0.15 52 0.4 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 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 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 15 20 23 24 26 27 rings 6 7 8 9 10 13 17 rings 6 9 10 15 16 19 20 rings 27 7 7 0 0 0 0 0 1 9