110634 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 61 62 63 64 65 66 16 8 8 8 8 7 7 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 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 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 24 25 26 26 27 27 27 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 2 3 6 17 22 33 29 12 13 14 15 16 9 25 26 23 51 23 29 25 28 14 35 36 15 37 38 39 40 41 42 18 43 44 19 20 45 46 47 21 48 24 49 22 23 24 50 27 28 29 30 52 53 31 32 54 55 56 57 58 59 60 61 34 62 63 64 65 66 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 3.3991 2.9534 4.054 -1.2287 -1.7359 4.374 5.4451 -3.5499 -2.5562 -0.9989 -5.5219 5.0153 3.7624 6.0564 4.8277 6.4393 2.0115 5.8013 0.9521 2.0046 -0.1443 -0.1666 -1.2878 0.908 -4.8868 -3.3065 -5.4979 -4.544 -1.9791 -5.9362 -4.8967 -6.5995 -0.9662 -2.2013 5.5201 4.2653 2.956 3.3575 6.4874 6.8714 4.317 5.5866 7.2578 6.8828 6.5051 5.555 4.8968 0.9706 2.8308 0.9022 -2.7745 -6.3785 -4.817 -6.6332 -5.0654 -4.3796 -4.6188 -5.973 -7.4961 -5.9149 -6.8948 -0.7183 -0.1246 -3.0593 -2.0403 -2.4675 -1.2104 -0.3962 -2.4817 -2.1681 3.5476 -0.2573 1.1637 0.5828 -0.3399 1.3934 1.5792 -0.9888 1.0225 -0.0895 1.8832 2.0048 -1.4916 3.2579 -0.599 -2.6005 -0.8214 -1.9336 0.1476 -2.8231 0.4347 1.8929 -0.8643 2.4935 2.3758 -1.6628 3.903 -2.983 -2.213 -1.7583 -1.8867 -1.2876 0.8332 1.5726 -0.6324 0.1162 2.7908 2.1807 2.2825 1.4451 3.7448 3.9945 3.0263 0.2608 -3.3044 -3.698 -1.3139 -0.6789 -1.4698 -1.062 -1.8609 4.5534 4.2086 4.065 -2.8179 -3.6224 -3.5192 -3.2418 -1.5604 -2.3901 -1.7953 -0.7343 2.0977 3.208 2.3209 -1.4331 0.8661 1.0613 -1.1974 0.0231 -0.0244 0.545 -0.0529 -0.0679 0.6032 -0.7327 -0.0743 -1.8627 1.0432 -2.4383 1.0633 0.2126 0.2301 -0.6117 0.2546 -0.6205 -0.1936 0.3189 -0.5393 0.2663 0.6006 0.7048 0.4991 0.3457 -2.8339 -3.5819 0.3025 -0.8075 -0.1126 1.4589 -1.5825 -0.0257 -0.411 0.6616 -1.1868 -2.6955 -3.1227 -1.6676 -3.0111 1.7266 0.1897 -1.2648 -0.1998 -1.1676 -1.149 1.3021 1.3418 -0.2132 1.5126 0.3823 -0.2599 -0.2206 1.253 -3.1167 -3.0977 -3.3298 -4.6628 -3.299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001B02A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.7668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18341329977467862663 10305334 12 14712608686123161590 10670039 82 18342455907438631496 10906281 52 18128821833813589977 11488393 25 17058946441593133847 12596602 18 18040999552691349250 1454969 45 18343300405742046871 14790565 3 18413106173341508016 14840074 17 18334014981999232173 14856354 85 18268991067451377863 15001296 14 18336266756491700912 15131766 46 17749383827788681764 15575132 122 18413392025169851589 15685185 35 17536042400160500548 15968369 153 18127684044350192785 21796203 349 18052001365904935923 23559900 14 17912075050030433499 3729539 64 16557922108566402958 38570 142 18113914758184804766 4173938 77 17822299019764648556 550186 72 18408886248363905253 57035037 87 17313373549083862767 57527293 21 18336553707756858195 5776283 40 18124606533808402400 58260988 647 13973975315228378444 6004065 56 14129349532912457771 7288768 16 17169278242322026632 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.19 16.24 4.28 2.38 2.11 2.35 -1.22 6.21 -2.41 -2.73 -0.61 2.57 -1.21 -4.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1365.516 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 32 42 60 15 20 44 27 50 14 3 24 41 48 25 21 47 45 26 61 33 51 6 9 63 17 59 11 16 10 22 7 43 54 57 52 40 53 46 36 29 23 5 19 34 31 18 39 37 58 8 13 56 35 49 28 55 62 4 12 30 2 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 1.45 10 -0.66 11 -0.57 12 0.36 13 0.36 14 0.27 15 0.27 16 0.27 17 -0.01 19 -0.15 2 -0.65 20 -0.15 21 0.09 22 0.08 23 0.41 24 -0.15 25 0.01 26 -0.24 27 0.18 28 0.05 29 0.87 3 -0.65 31 0.18 33 0.28 4 -0.36 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.4 6 -0.85 7 -0.81 8 0.46 9 -0.61 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 3 8 11 25 cation 5 8 11 25 26 28 rings 6 17 19 20 21 22 24 rings 6 6 7 12 13 14 15 rings 6 8 9 10 23 26 29 rings 34 0 0 0 0 0 0 0 1 8