101704 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 8 7 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 17 17 19 19 20 21 21 21 22 22 22 18 5 8 15 14 16 35 18 21 38 6 7 23 11 13 10 24 25 9 26 27 13 18 28 12 16 12 17 14 29 19 30 31 32 33 20 34 20 36 37 22 39 40 41 42 43 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 2 6 7 23 3 1 9 8 13 18 28 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 35 36 37 38 39 40 41 42 43 -3.2113 -0.8065 4.7579 -4.575 0.3498 0.1687 1.6778 -2.0805 -2.2306 2.8179 1.3504 2.5719 -1.0117 3.7842 -0.7734 4.1815 1.3987 -3.3709 3.8501 2.6289 -5.8303 -5.6477 0.4246 1.5551 1.918 -2.1589 -2.921 -2.4119 -1.1116 -1.6528 -0.7529 0.0905 4.7992 0.4856 5.7524 4.7959 2.6381 -4.597 -6.2415 -6.5115 -5.3016 -5.0252 -6.6306 1.2819 -2.3378 -0.0954 0.0736 -1.4727 0.0096 -2.1211 -1.6643 -0.4069 -1.1727 0.8977 0.2142 0.4626 0.8796 -3.6317 -1.3442 2.2952 0.4197 2.2718 2.964 0.7053 1.7716 -1.4346 -2.4009 -3.03 -1.4251 -2.3327 -0.6845 1.4785 -4.2309 -3.5179 -4.2284 -2.2307 2.8845 0.0787 2.7981 4.0502 -0.6652 1.1341 -0.0777 1.3676 2.6069 2.2116 0.76 -0.0435 0.0216 -0.6888 0.3239 -0.122 -0.2179 0.2477 -0.6121 -0.1084 -0.0479 -0.0405 -0.5794 0.0362 0.646 -0.0678 0.0258 -0.0999 0.1086 0.1015 -0.3519 0.7084 1.4226 -1.2723 0.3449 1.3182 0.0179 -1.6587 -0.9539 0.3825 1.7358 0.3392 -0.0974 0.0364 0.0656 0.169 0.1598 -1.3854 -1.2708 -0.005 1.6654 0.3716 0.92 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00018D4800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.9456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.916 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689997830119876335 10608611 8 18265612276655123014 10616163 171 18049725419109566806 10906281 52 18341345435233417460 10967382 1 18410291394031876254 1100329 8 18409726253408231618 11471102 20 18411134732134893836 12107183 9 17550956884437890257 12236239 1 17846213328742927141 12633257 1 18262223487323820706 12644460 14 18114457851766185579 12769317 202 18266164064073250005 12788726 201 17845949462900665224 13140716 1 18336819914055986610 138480 1 17833547899373133443 14178342 30 17975965776777062776 14223421 5 17977670041359302514 14466204 15 18193268594408317617 14790565 3 18410297973764148325 15099037 51 18410011022497958822 15196674 1 18337952393198845631 15442244 35 18411136965739323298 15475509 8 17914356588287048436 16728300 4 17027940158319343762 16945 1 18335690642615777062 18186145 218 18410004438202200940 19591789 44 18121499051257950182 20028762 73 18272927185675892599 20157964 124 18411979127564913125 20691752 17 17240750844006472894 21033648 144 18336534019014895693 21033648 29 17677035889861865909 21033650 10 14979137828845074291 21197605 99 18267591380733110263 21267235 1 18340774741047922486 21307412 95 17987261974942804286 21501502 16 18192708067343536446 2334 1 18049440637197844790 23402539 116 18131062732519840501 23558518 356 17827074318590146010 23559900 14 18342173406191252712 23845131 108 18187364325206681843 2748010 2 18194120940001487022 3178227 256 18261967245032113147 335352 9 18410573981537141678 3380486 145 17326061049426868843 34934 24 18410285952530033706 350125 39 18336829688853647141 3680242 22 18262794065023278074 474 4 18411981339092924523 495365 180 17774711069686679664 5104073 3 18334853965131408146 543358 83 18412545414159076196 602551 16 16081666568151812433 6328613 192 18336837484947218260 633830 44 18342453725647791831 7832392 63 18338513157525466734 8272917 22 18343023250768881735 9709674 26 18267869561084568878 9981440 41 17337285915856970049 9999458 23 18260548909386764926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.94 10.31 3.28 0.73 10.92 1.06 0.01 -5.58 0.15 -1.2 0.61 0.37 0 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 952.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 16 14 19 9 26 17 11 3 4 18 12 23 13 8 21 5 10 6 27 25 20 7 15 24 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.18 11 0.03 13 -0.29 14 -0.15 15 0.27 16 -0.3 17 -0.15 18 0.57 19 -0.15 2 -0.81 20 -0.15 21 0.3 29 0.15 3 0.03 33 0.15 34 0.15 35 0.27 36 0.15 37 0.15 38 0.37 4 -0.73 5 0.41 6 -0.17 7 0.18 8 0.27 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 donor 5 3 10 12 14 16 rings 6 11 12 14 17 19 20 rings 6 2 5 6 8 9 13 rings 6 5 6 7 10 11 12 rings 22 2 0 2 0 0 0 0 1 2