29057281 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 16 8 8 8 8 8 7 7 7 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 5 -1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 22 25 25 17 23 10 18 24 25 50 26 26 13 14 22 15 16 24 23 24 47 11 20 21 12 27 28 17 19 15 29 30 16 31 32 33 34 35 36 18 37 38 23 26 39 40 41 42 43 44 25 45 46 48 49 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 44 45 46 47 48 49 50 -1.4218 -5.1298 1.106 8.5121 -0.8318 -2.9773 5.2207 2.6457 0.3353 -5.6224 -4.5147 -3.1988 4.0595 4.8024 3.0386 3.7802 -2.9934 -4.0319 -2.0304 -6.1503 -6.7952 6.2083 -0.9881 1.3319 7.5833 -1.9383 -4.3937 -4.8274 4.3782 3.5856 4.3639 5.6555 2.1847 3.4574 4.231 3.4491 -4.4032 -3.6373 -6.8637 -5.3511 -6.6499 -7.5864 -7.2251 -6.476 5.9182 6.2976 0.5535 7.916 7.6058 9.3823 -1.6406 -1.5536 -1.8353 -0.2118 2.8502 3.0306 0.2254 -0.2225 0.2556 -0.3509 0.7342 0.156 1.0304 -1.1274 1.12 -1.0734 -1.2067 -2.212 0.8583 -0.6371 0.1265 0.1623 0.0011 -0.6826 -0.1782 2.3815 1.1426 1.5479 2.0482 0.5967 -1.6612 -1.7161 1.6976 1.6464 -0.6491 -2.0873 -2.7385 -2.9569 -1.4688 -0.9249 0.2408 -0.6315 1.0598 0.2862 -0.5395 1.1387 1.241 0.5774 -1.1588 -0.421 -0.2602 1.2365 -1.5753 1.8034 -0.706 -0.0262 0.2035 -0.9702 -0.9334 0.6058 0.6084 0.2025 0.6132 -0.1946 -0.5216 -1.3316 0.2224 0.5798 -0.2116 -0.8092 1.4731 1.28 -0.4947 -1.197 0.7277 -0.3246 1.6203 -0.053 0.8681 1.5039 0.6593 -0.5469 -0.1643 -1.3876 -2.2372 -1.5772 -0.3054 1.2782 -0.7938 -1.4996 -1.2326 1.5092 1.0947 2.5096 2.0731 1.7761 -1.033 0.0079 0.2447 1.423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01BB610100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.2722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.094 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342734148768945320 10319926 262 18266176141721772254 106641 1 16558751243845574463 11315181 36 17748828522555065788 11724838 91 17775278396159041230 12035758 1 18339661005174290683 12107698 1 18333448759776525136 12236239 1 17022625290307270695 12403259 415 17988086591208647780 12596602 18 17530965830225164936 12838862 33 18336827486722236913 13073987 5 18337669694857965242 13402501 40 18273217499388855736 13533116 47 16950284035755762436 13540713 4 18055078657319497885 13668630 136 14706927345794945442 13685833 64 15068621595841446490 14251764 18 18334857234424309468 14341114 176 18410860941044508278 14849402 71 18188492518905771460 15188451 53 17822007614516820102 17349148 13 16950576479593669919 21130935 74 17775012249641827831 21150785 3 12607404395077623059 21792934 111 18410015425514930289 22061861 79 13045944616216305986 22122407 14 15984834765211068939 22224240 67 17846776325862107998 23198884 109 10375876285694895098 23402539 116 18412265060490862895 23557571 272 18198081217222435253 23559900 14 18336844072714283479 23576562 1 11959426987367579563 2838139 119 14979948186827818074 3004659 81 17895772775655804270 3383291 50 18114188553217432035 4325135 7 17060334145710320791 5104073 3 18198064686062013722 59682541 35 18201434831030065586 59755656 520 15482666884130515668 7226269 152 18114185250650551447 9953998 17 18273494580587674986 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.63 19.22 2.21 1.32 23.04 1.22 0.14 -2.76 11.01 -2.17 -0.39 0.86 -0.26 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1022.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 65 50 52 41 58 20 66 24 35 19 64 61 82 4 62 54 29 38 46 37 26 34 78 48 16 83 77 18 60 32 25 27 67 10 73 17 21 51 75 30 49 2 71 43 11 59 9 69 22 47 80 28 14 36 5 56 72 79 33 74 81 12 42 85 55 7 44 76 70 39 3 8 57 63 84 53 31 23 15 68 13 6 40 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 0.28 11 0.18 12 -0.18 13 0.27 14 0.27 15 0.3 16 0.3 17 -0.14 18 0.46 19 -0.23 2 -0.56 22 0.27 23 0.1 24 0.69 25 0.28 26 1.03 3 -0.57 4 -0.68 47 0.37 5 -0.9 50 0.4 6 -0.9 7 -0.81 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 10 20 21 hydrophobe 3 5 6 26 anion 5 1 12 17 19 23 rings 6 2 10 11 12 17 18 rings 6 7 8 13 14 15 16 rings 26 0 0 0 0 0 0 0 1 4