53377426 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 16 17 17 17 18 19 19 19 21 21 22 22 23 24 24 25 26 26 26 27 27 27 15 16 23 27 18 20 9 18 32 10 15 15 20 36 10 11 12 13 14 16 13 28 14 29 30 31 33 20 21 22 19 26 34 35 23 37 24 38 25 25 39 40 41 42 43 44 45 46 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 -0.903 -7.0178 6.111 -2.2706 6.2659 -0.0537 -2.438 2.3829 4.9716 1.0501 2.6786 3.3816 3.9729 4.676 -1.1377 0.7896 -4.4192 6.7504 8.2297 -2.9404 -5.0318 -5.1942 -6.4195 -6.5818 -7.1947 8.7828 -8.4404 1.9172 3.1862 4.1241 5.4438 6.936 1.4691 8.7794 8.3669 -3.1024 -4.4414 -4.7573 -7.1844 -8.276 8.6744 9.8458 8.2569 -8.7462 -8.7801 -8.9176 3.4113 -2.555 -2.3276 -1.0641 -0.2726 0.9707 1.2872 1.2703 0.2423 1.799 0.0351 1.9913 -0.4789 1.4774 1.7113 3.1531 -0.1783 -1.4861 -1.6627 -0.0379 -1.3149 0.8267 -1.4463 0.6952 -0.4413 -2.9809 -2.624 -0.5425 2.9481 -1.4398 2.0479 0.3133 3.994 -0.8318 -1.6044 2.0552 -2.1042 1.7112 1.4745 -0.4794 -3.058 -3.0685 -3.8289 -3.5706 -2.648 -1.8226 -0.0701 0.7838 -0.7695 -0.1075 0.3673 -0.0008 -0.1381 0.1339 0.2889 0.0546 -0.4429 0.7884 -0.3654 0.8659 -0.0686 0.028 -0.2087 -0.1471 0.1618 -0.1545 0.3194 -0.7874 0.2685 -0.8382 -0.3103 -0.3491 0.698 -0.962 1.2656 -0.8367 1.3825 0.8611 0.0466 -0.2948 1.2476 -0.1426 0.7783 -1.2406 -1.2961 -0.3848 -1.436 -0.1046 0.1017 1.1556 -0.3431 1.2722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E799200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.4772 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410576180350023816 10740516 88 18337121115206597450 11135609 99 18412825794235917318 11273773 46 18408039598687439495 11409948 8 18272639162097532122 117089 54 17984709909813153030 11761917 87 18261969547910401499 11828532 37 18262246624128716594 12013929 94 18269273475448646114 12166972 35 17894351094220675508 12522641 68 11025804197253791216 12760667 363 18343297041980865629 13248334 5 18121500429859446324 13668630 136 18261108577789830633 13673619 4 18040433330701147773 13685833 64 18337109064081518617 14178184 131 18201434835167673967 14216079 64 18413669097535688110 14420673 8 18335702767419346883 14931854 50 17676481731173470082 15152005 304 18338812181265107358 15183329 4 15502369037225519545 15419008 91 18190436377104728900 15510794 2 18409443709184604359 15510800 12 18201447939328580734 15773216 30 18190468353916904716 18335252 98 18411417341706001440 18643901 69 18114745940807837708 20165401 70 18270679904389504519 2026 5 18411135849233527435 20281389 69 10375870779731561268 21033650 10 17023745589751657965 21130935 74 18198061585469964609 21267235 1 18411138030722641452 21304304 249 18413388731119748950 21365058 113 17531528788943147245 21682296 61 18409732902618459651 23559900 14 18338790247531148025 270888 7 9295287235911248416 2851757 41 18340775849704269302 3004659 81 17967811660916676716 3383291 50 18335419105977813851 3627633 1 18266741286119632628 4107672 100 17458901531828042037 439807 62 18409449146718754732 4461854 278 17489868233337509926 465052 167 18343023323746740292 5104073 3 17988636351676803752 54039377 194 18409452479539822462 54583773 228 18335426782007050476 5470011 282 17749114387900956974 5718773 13 18411136935115428458 59755656 215 18261108539552272194 6138700 20 18408603647893973739 636775 8 18339367371192767790 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 26.73 3.54 0.8 3.89 0.47 0.01 -31.22 0.47 1.38 0.27 -0.21 -0.04 2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.968 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 6 14 8 17 18 21 22 15 7 20 12 16 1 11 4 10 9 13 19 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.08 10 0.17 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.44 16 -0.11 17 0.09 18 0.57 19 0.06 2 -0.36 20 0.54 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 27 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.55 6 -0.57 7 -0.49 8 0.05 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 10 15 16 rings 6 17 21 22 23 24 25 rings 6 8 9 11 12 13 14 rings 27 0 0 0 0 0 0 0 1 9