357194 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 53 54 55 56 57 58 59 60 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 19 20 21 21 21 22 23 23 24 24 25 26 26 27 27 28 29 30 31 32 32 33 33 34 35 35 36 36 37 37 38 18 19 31 34 30 12 13 19 15 20 45 22 25 51 28 30 55 10 11 13 14 11 12 39 40 41 42 43 16 15 17 18 18 44 20 21 22 46 47 48 49 23 24 50 25 26 27 28 52 29 53 29 54 31 32 33 56 34 35 36 37 57 38 58 38 59 60 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 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 9 10 11 13 14 3 1 10 9 11 12 39 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 7.9309 3.1788 -7.0617 -4.3412 3.626 8.7463 0.8107 -4.4538 5.5573 4.3841 5.3325 3.1454 5.0171 6.8573 7.6052 5.7699 7.5195 7.2046 2.7862 8.6966 7.084 1.3698 0.3872 -0.8292 -0.5358 -2.1558 -1.5069 -3.1375 -2.8158 -4.9658 -6.4273 -7.1971 -8.4983 -8.3614 -9.775 -9.4156 -10.8551 -10.6761 4.3201 5.0068 5.9606 2.5428 2.535 5.3993 9.4977 9.5106 7.0333 6.102 7.7821 0.5211 1.3075 -2.333 -1.2572 -3.584 -5.1167 -6.9062 -9.9294 -9.2688 -11.8475 -11.5326 1.5923 2.5807 -0.023 -0.6916 0.5949 -1.137 2.0232 0.4851 -0.5846 -1.2958 -0.5841 -0.5836 0.5259 -1.1801 -0.4227 1.2627 -2.3845 0.8624 1.6103 -2.3351 -3.4901 1.4856 0.8437 0.9954 1.7391 0.5701 2.0801 0.9034 1.6469 -0.2628 -0.529 -1.2025 -1.1286 -0.3935 -1.6009 -0.0902 -1.3122 -0.5699 -2.3703 0.3343 -1.1912 -1.2119 -0.2486 2.0719 -0.8445 -3.041 -3.1724 -3.8643 -4.333 0.3194 2.5514 -0.0012 2.6589 1.9026 0.7653 -1.6958 -2.1788 0.4859 -1.6717 -0.3611 -1.9053 -1.1154 0.4424 -1.6281 0.0206 -0.9617 0.9871 0.4042 0.6868 1.2606 2.1828 0.8031 -0.1443 0.1675 -0.7055 -0.9863 0.4367 -1.2375 -0.4694 -0.2837 1.309 -0.1359 -0.845 -0.1224 1.0225 -0.3334 1.9708 0.6069 1.7405 -0.6638 -0.6116 -1.469 -0.9059 0.2672 -1.2573 1.127 -0.4121 0.7581 1.2752 2.6594 2.8219 0.1388 1.6473 -1.6 -1.5712 -0.3748 2.3541 1.0055 1.2577 -1.7818 1.6914 -1.2315 2.8536 2.4674 1.1241 -2.3856 -2.1636 2.0328 -0.6722 1.3944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005734A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.7115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.557 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10054150 59 13196030290899479337 10533779 47 14692584225226883727 11135609 127 14418146149226368630 11135926 11 17275098419728646789 11297750 10 18130776872472348433 11386260 185 16515409598657519292 11409948 41 18040995095280824066 11456790 92 14979954779107193667 11476731 38 18408045130663287220 11534866 41 16559039264299645838 11607047 74 18201438147568451976 11966995 178 10735882794404967528 12089408 11 18131071558930919093 12144603 126 18130507543003026477 12539745 222 18343582911817201473 12592606 108 18410573976814730673 12758862 56 17418092170326488051 13553643 46 11600007643991120643 13692115 27 17917997148702521920 14026016 60 17676762081533803442 150020 25 16877664578375178771 15064986 266 17967256365217482209 15152005 1 17830166906431652794 15198563 99 16515678897549756037 15320294 125 18060696204170606365 15419008 145 17561086887534825625 1818759 1 18410012139606375467 19301679 30 17917154879634001020 19302320 297 10303805502002948650 19841028 212 18059570334096542545 2026 5 18335978658337835763 21792934 111 14333412241922268353 21792961 116 18343578522450048853 21895431 317 18335978667165296802 22002106 203 18116704124975767922 232437 2 18342460353030320519 23378982 100 16702029634705121563 23522609 53 18125470578228348552 23576562 1 16515979175782303143 24771293 8 10809338924420949123 397638 26 15626220243408271511 3986486 107 16009027246431478524 4353968 344 17417804047389535837 439807 62 18410855473013070182 4403749 210 10735864115608522277 44389302 135 17704071759444133238 4874694 18 17530966921616337392 5219985 9 18272369789532020065 54039377 194 18412262827133904637 54583773 228 11530771410164726809 5470011 282 18040437706818979158 57359948 33 12612750195359232722 57676310 78 11314574383483070288 5776283 40 13118004409694292925 5937810 71 15719661071396421645 6081469 158 17603865594129679286 9953998 17 13542458774779878701 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 738.62 39.11 2.47 1.61 59.89 0.61 0.26 27.81 -6.54 -4.54 0.43 -0.65 -0.2 -4.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1702.58 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 37 15 5 40 14 43 29 35 18 39 7 25 36 28 21 42 17 30 31 10 41 22 16 38 44 34 19 27 9 4 8 32 3 24 26 33 6 11 23 12 20 2 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.57 10 -0.19 11 -0.2 12 0.4 13 0.07 14 -0.09 15 -0.24 16 -0.14 17 -0.18 18 0.64 19 0.71 2 -0.57 20 -0.3 21 0.18 22 -0.24 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.12 29 -0.15 3 -0.28 30 0.71 31 0.05 32 -0.15 34 0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.1 4 -0.57 40 0.1 41 0.1 44 0.15 45 0.27 46 0.15 5 -0.47 50 0.15 51 0.27 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 7 0.03 8 -0.55 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 donor 5 3 31 32 33 34 rings 5 6 14 15 17 20 rings 5 7 22 23 24 25 rings 6 24 25 26 27 28 29 rings 6 33 34 35 36 37 38 rings 6 5 9 10 11 12 13 rings 6 9 13 14 15 16 18 rings 38 2 0 2 0 0 0 0 1 16