16051942 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 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 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 21 21 21 22 22 22 23 23 24 24 25 25 27 27 27 13 54 20 27 20 26 6 8 12 16 7 10 28 9 15 29 11 17 20 13 14 30 11 31 32 21 33 13 34 35 36 19 22 23 18 37 38 39 40 41 42 43 44 19 45 46 24 47 48 49 50 51 52 25 53 26 55 26 56 57 58 59 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 8 12 16 1 1 6 5 10 7 28 2 1 7 6 9 15 29 1 1 8 5 11 17 20 1 1 9 7 14 13 30 2 1 11 8 10 21 33 1 1 13 1 12 9 36 2 1 14 9 19 22 23 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 53 54 55 56 57 58 59 -0.306 4.2145 5.2153 -6.2553 1.7722 0.8553 -0.5254 3.0788 -1.2579 1.7338 3.1682 1.0602 -0.369 -2.7312 -1.3534 2.0706 3.0647 -2.7742 -3.443 4.3011 3.7734 -2.8072 -3.4459 -4.5702 -4.5673 -5.2165 5.3148 0.6567 -0.4058 -1.3611 1.6961 1.4017 3.7809 0.964 1.6565 -0.8196 -0.8698 -1.3897 1.2029 2.794 2.4977 2.2664 2.9339 4.0127 -2.7623 -3.3276 3.1647 4.784 3.8457 -2.5548 -3.8276 -2.1539 -3.0282 -0.3765 -5.0418 -5.0309 6.2423 5.3987 5.1232 -2.2178 -1.6939 0.0346 0.0381 -0.1834 1.0512 0.8787 0.3598 -0.3384 2.2157 1.8259 -1.3676 -1.6219 -0.5192 2.1695 -0.5382 0.2887 2.0075 0.8295 -0.4242 2.8687 -0.9375 -1.6099 1.0025 -1.444 -0.1226 -2.5519 1.2187 0.6976 -0.0703 2.3356 3.1601 1.8549 -1.1789 -2.28 -2.371 2.9879 2.4732 -0.4949 0.1466 -1.5443 0.8985 -0.7302 0.6444 1.8689 2.9367 3.016 2.5799 3.8374 -1.9922 -0.8161 -0.3402 -2.6135 -1.5308 1.9748 -2.2715 -2.1491 -2.6725 -3.5304 -1.2801 0.6174 -0.5434 1.6555 -0.1516 -0.0112 -0.667 0.5398 -0.0003 -0.4598 -0.02 0.5373 0.007 -0.5432 -0.5249 -1.6404 2.078 -1.0506 -0.3902 0.1281 0.9164 -2.029 0.2416 0.3179 0.9496 1.0239 0.2991 1.0585 -1.739 1.0655 -1.5491 -0.0155 -0.9305 1.6122 0.4213 0.6668 -1.0713 0.5298 -2.2953 -2.0953 -1.7219 2.5119 2.4581 2.5001 -2.1376 -0.8676 1.814 1.2219 0.4096 -2.1823 -2.4172 -2.6717 0.2033 -1.9583 0.4134 1.474 0.7171 -0.7851 0.7474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F4EEE600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.6848 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18341622465346524054 11045977 3 18041000639835007635 11405975 8 18202559592253544794 11552529 35 17914332630928329007 11578080 2 17415551271525835978 11961588 58 12103558642089383039 12035758 1 18200581520102793898 12236239 1 18059854009024916687 12403259 226 18335695035882446572 12403259 415 18335134306268881244 12422481 6 18411985732807590577 12553582 1 18260819410648239437 12616971 3 18131066043485938415 12633257 1 17561081418843626947 12788726 201 17274560800632994296 13140716 1 18410854322099595537 13224815 77 18337380638768247797 13583140 156 17096622444405440821 13675066 3 18412538821051928465 14341114 176 18334017176690018585 14955137 171 18411989030862497336 15196674 1 18408882966501767693 15209289 33 18113336409929829347 15788980 27 14261348063704717422 16945 1 18261942007608985662 17349148 13 17846777403756149414 17492 89 18336820995961178610 1813 80 16805603707034747413 18186145 218 17894900850039460852 18608769 82 18115033021101958882 19591789 44 18335698330180124854 20261772 1 18411981386131862319 20739085 24 18335431187419857229 21033648 29 17987497273960749968 21267235 1 18261963963592734898 221490 88 18335699438545294928 22182313 1 18198626519002223991 23522609 53 18046943482503069276 23559900 14 18260824891105663068 2838139 119 15913050847143421745 335352 9 18337386024519996469 350125 39 18410297995064638600 4340502 62 15554454002639965967 465052 167 18260558822144936203 5104073 3 18341891947724628835 59755656 215 17967531225485822643 633830 44 18340760533132505654 7495541 125 18409450271995015360 9709674 26 18335133245701589650 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.17 11.51 2.61 1.41 3.1 0.48 0.01 -2.21 -4.18 -1.99 0.07 0.57 -0.14 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1144.793 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 13 0.28 14 0.28 18 0.14 19 -0.28 2 -0.43 20 0.66 23 -0.29 24 -0.14 25 -0.14 26 0.54 27 0.28 3 -0.57 4 -0.57 53 0.15 54 0.4 55 0.15 56 0.15 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 5 5 6 8 10 11 rings 6 14 19 23 24 25 26 rings 6 5 6 7 9 12 13 rings 6 7 9 14 15 18 19 rings 27 8 8 0 0 0 0 0 1 3