5194273 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 16 16 8 8 8 8 7 7 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 4 -1 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 21 21 22 22 23 23 24 24 25 25 26 12 17 19 9 13 18 18 20 17 19 37 19 20 38 10 14 15 11 27 28 12 16 13 29 30 31 32 33 34 35 36 17 18 21 22 23 24 39 25 40 26 41 26 42 43 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -1.7209 0.9334 -5.606 -0.2062 -2.3902 2.7025 0.4164 2.6692 -5.6947 -4.4444 -3.1975 -3.2566 -4.5173 -5.8914 -6.9408 -1.8544 -0.9493 -1.4594 1.3032 3.2833 4.7678 5.4354 5.4336 6.8299 6.8281 7.5262 -4.5098 -4.4211 -4.7429 -4.4551 -5.0104 -6.7254 -6.0982 -6.8701 -7.083 -7.8403 0.8327 3.2681 4.9077 4.934 7.3736 7.3714 8.6121 1.8834 2.8287 1.0161 -2.3959 -2.9951 -1.0869 0.3977 1.0286 -0.1206 -1.021 -0.2007 1.1542 1.9259 0.3222 -0.9002 -0.6488 0.3839 -2.1021 1.3668 -0.1234 -0.1209 -1.3269 1.0872 -1.3247 1.0893 -0.1168 -1.5722 -1.7497 2.5359 2.5907 0.834 1.0286 -0.5339 -1.1855 -1.8078 -0.2802 -0.5215 1.7307 -2.2755 2.0458 -2.2636 2.0291 -0.1151 -0.4472 1.1904 -0.8346 0.3827 0.3521 -0.6468 -0.0601 0.361 0.0525 -0.122 -0.172 -0.4175 -0.5953 1.5113 -0.3893 -0.0138 -0.1396 0.2573 0.4496 -0.156 -0.1234 -0.0609 -0.1572 -0.0305 -0.127 -0.0636 -1.0692 0.6942 0.2855 -1.4628 1.9116 1.5909 2.1625 -1.4454 0.2066 -0.2987 -0.1824 0.7847 -0.0293 -0.2487 0.0196 -0.1624 -0.042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004F422100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.4739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.053 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18343867722927900788 10411042 1 17975135654716404027 10835480 77 18340762745790301424 10906281 52 18059031530739571460 11315181 36 17846500352326916928 11524674 6 17203326727850569543 11646440 116 18202568375556630608 11719270 70 18272647918961231374 12166972 35 18260552217023786092 12236239 1 17458062647152182172 12516196 113 18059853974312023224 12788726 201 18129658578666821200 12838862 33 18336247003461592900 13402501 40 18413107255926480758 13533116 47 18059574638503403842 13685833 64 18413671314055486232 14251752 14 18334010575657593872 14251764 18 18272934937822270909 14617045 38 18409732859268217322 14933364 13 18408323281124379092 15021287 119 17313109669802140925 15042514 8 18189902101170016459 15183329 4 18409164402913411170 15849732 13 17675925404154363447 18608769 82 18335423512761705283 21236236 1 18342177717901250177 21267235 1 18410858767400965109 21279426 13 18267867176992071782 22224240 67 16128649752816857118 23522609 53 18126595454925464465 23559900 14 18270110352517253473 3004659 81 18333731300305499466 3178227 256 18335715944220567665 335352 9 18411134758221092023 3383291 50 18411980273620009643 34797466 226 17988932189145412644 350125 39 18409448077098324781 3545911 37 18409729560854354516 4073 2 17968381255917682962 4325135 7 18261395568538686924 437815 12 18130790070294041552 5265222 85 18262243325888498388 5283173 99 18336825304298575688 59755656 215 18410856525797438406 59755656 520 16588022437287641434 6138700 20 18410855443317668215 7226269 152 18272371945061874553 999808 66 18040727978141647363 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.33 19.55 2.48 0.86 16.14 0.17 -0.17 2.37 1.15 -0.63 -0.43 -0.72 -0.26 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1070.082 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 5 6 3 9 10 2 8 7 4 12 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.23 17 0.1 18 1.03 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.56 37 0.37 38 0.37 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.9 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 18 anion 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 21 22 23 24 25 26 rings 6 3 9 10 11 12 13 rings 26 0 0 0 0 0 0 0 1 11