68349852 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 15 15 16 16 17 18 17 14 5 13 30 14 34 35 6 7 19 8 10 20 9 14 21 11 22 23 12 24 25 13 15 12 26 27 28 29 16 17 31 18 32 18 33 1 2 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 1 2 1 2 1 1 1 5 3 6 7 19 3 1 6 5 8 10 20 3 1 7 5 14 9 21 2 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 -5.2882 3.5518 0.3712 3.9556 1.002 -0.0721 2.3532 0.1424 2.3519 -1.3276 0.3719 1.8258 -1.0003 3.3414 -2.643 -1.9825 -3.641 -3.3125 1.1794 -0.1548 2.7215 -0.7429 0.9745 1.7929 3.3806 0.0855 -0.2803 1.922 2.4658 0.7715 -2.8826 -1.7337 -4.0903 3.7539 4.6383 0.2639 -1.6041 -1.2083 -1.1746 -0.3594 0.6828 0.1887 2.1501 0.86 0.0914 2.436 2.2897 -0.9974 -0.9455 0.4935 -1.6788 -0.2057 -1.2824 -1.0089 0.6346 0.9145 2.7193 2.5597 0.2657 0.9049 3.4799 1.8279 2.6881 2.9169 -2.0766 1.3349 -2.5063 -1.8196 -0.6239 -1.9179 0.2381 -0.8119 -0.3087 1.4122 0.7083 1.1545 0.2305 0.7712 -1.1468 0.5684 -0.7128 -1.1443 -0.2412 0.2036 0.7384 -0.9392 0.0584 -0.7787 1.579 2.249 0.9684 1.0853 1.3576 -1.8797 -1.5308 -0.8961 -1.3485 -2.1623 -0.5113 -0.6344 1.3809 -1.5957 -1.3164 2.2406 1.5166 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412EF9C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.279 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18271804657550160687 10465860 71 17987254363458304052 10989021 7 18334579023259084652 11132069 177 18131346380264829507 11578080 2 18268123449307418208 116883 192 18340493244485677276 12236239 1 18410857668031632290 13134695 92 18113051653566651100 13140716 1 18200871906915032763 13675066 3 18343299279954050747 14115302 16 18201722872816482035 14181834 199 18261953071914485548 15375358 24 15267344020194177751 15852999 172 13542464301774898389 16945 1 18337404789268892673 1813 80 18261958444918494782 18186145 218 17458339775532266483 19422 9 18337673134937034015 200 152 17386000612339720538 20279233 1 15698004050128645039 20339313 130 18335423486458566618 20559304 39 18198903801990450890 20645476 183 18196660807049964807 21267235 1 18271253745904961639 21296965 67 18261387806931330992 21501502 16 18195527215088673303 22112679 90 18271260351585664736 2255824 54 18187645855553216930 232386 152 17774718757287703679 23402539 116 18341039731702897614 23419403 2 17979033272564108992 23463225 33 18342459239810961838 23557571 272 17489315139747910688 23558518 356 18048868895193862691 23559900 14 17346609598988966004 25 1 17752210736455267276 2748010 2 17627784537884560731 296302 2 14764342764760260387 34934 24 18340208612956060044 5104073 3 18271525403134898387 53812654 25 18272932730272416728 633830 44 17748823055694499249 7364860 26 18127968826652369544 7495541 125 17458354069346893267 74978 22 18263926703575590895 7832392 63 18267306619652289541 81228 2 18265339395886912040 84936 182 17981610681948036200 9981440 41 17474941511922170473 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.47 7.29 2.21 1.19 4.73 1 -0.01 -2.32 -0.18 -1.24 0.56 -0.5 0.11 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 759.212 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 12 17 4 3 11 7 14 15 6 9 16 18 13 10 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 -0.14 13 0.1 14 0.57 15 -0.15 16 -0.15 17 0.18 18 -0.15 2 -0.57 3 -0.87 30 0.4 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 4 -0.8 5 0.37 6 0.14 7 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 3 5 6 10 13 rings 6 10 13 15 16 17 18 rings 7 5 6 7 8 9 11 12 rings 18 3 1 2 0 0 0 0 1 3