53029064 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 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 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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 11 12 13 13 14 14 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 28 28 29 30 31 31 31 32 32 32 10 15 27 32 7 9 10 11 12 15 17 41 12 14 10 11 33 34 15 35 36 13 16 21 22 18 37 19 38 20 39 40 19 42 43 25 26 23 44 24 45 27 46 27 47 29 48 30 49 29 30 31 50 51 52 53 54 55 56 57 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 1.1806 -2.0031 8.283 -0.0108 2.2218 -3.2961 -0.2095 1.8438 -0.9724 0.991 2.7184 0.8446 4.1868 -1.5253 -2.1174 0.5396 -4.5581 -1.8024 -0.7686 -5.3315 4.688 5.0623 6.0644 6.4387 -5.9862 -5.3977 6.9397 -6.7733 -6.7072 -6.1187 -7.545 9.1205 1.2057 2.427 -0.4938 -1.309 -2.3856 1.3435 -5.1356 -4.3717 -3.2909 -2.8273 -0.9741 4.0354 4.6934 6.4491 7.0617 -5.9413 -4.8909 -7.2115 -6.1611 -8.394 -7.9527 -6.898 9.0283 8.9435 10.1558 -2.6306 -2.0601 -0.5505 -0.7283 1.3404 -2.0968 0.6989 -0.5875 -1.53 -1.4134 0.3452 1.6322 0.1091 1.1997 -1.9368 3.0076 -2.4352 2.5665 3.4727 -1.2133 -1.1883 1.185 -1.41 0.9634 -0.4511 -0.8421 -0.334 1.0537 0.6823 0.2913 2.2654 0.5946 -0.0137 -1.2509 -2.4499 -0.9796 0.5505 3.7356 -3.0225 -3.0834 -1.9564 2.9164 4.5379 -2.0513 2.2045 -2.4233 1.8439 -0.7307 -1.4256 1.2691 0.5716 2.433 2.158 3.1479 1.2772 1.0977 0.2383 -0.0977 -0.8315 -0.135 0.5294 0.3577 1.0994 0.4845 -1.0948 1.2882 -0.1682 -0.3036 0.3374 -0.2602 0.604 0.3853 0.2879 0.4812 0.5474 0.3824 0.0773 -0.366 -0.1125 -0.3239 -0.0703 1.0448 -1.2656 -0.176 -0.6736 0.6694 -1.641 -1.0745 0.0181 -1.7772 -1.7398 1.6436 2.1738 0.7207 0.1895 1.2042 -0.3829 2.1055 0.6302 0.3413 -0.4559 -0.0353 -0.401 0.0447 2.0941 -2.0296 1.4325 -2.6902 -0.4031 -2.0855 -1.0493 -0.8335 0.9747 0.0313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032928C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.2724 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17822005394794324847 10483366 6 18411132516142798145 11135926 11 18410573964246658287 11578080 2 13047099163955771462 12104220 1 18131356280597457745 12645989 146 18269554017715496183 12788726 201 18336823100346772699 12838862 33 18341319046959677610 13811026 1 18411981377230710864 13914758 101 17894347774611511506 14068700 675 17489305313026482609 14279260 333 18411980222348861943 14294032 229 17823413799347312892 14790565 3 17042609189342929080 14931854 50 18337091399487692189 15131766 46 15193282124286730672 15183329 4 18187076265416884195 15276724 80 18341611456221478086 15890870 6 18334571293146107701 16087824 20 18339364051173017761 16992727 255 18187645761243733261 19841028 212 17603861162589217570 20737093 133 17548692337832567184 21236236 1 18343026566367706584 21279426 13 18409167731702729031 21792961 116 18187083966620462731 23559900 14 18341327907314121073 3004659 81 18113898303880322016 3009799 131 18412263943176749954 335352 9 18411136952854428045 4098825 35 17604150427849884932 4144715 1 17972603456986230227 484989 97 18409731793900322936 504579 68 18188506748026077684 57527295 17 18114168762293104827 59567204 34 18409730647354850061 59755656 215 18409448050969500151 6009941 240 17894633668809214459 7226269 152 18334013891636110139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.99 22.41 3.08 1.06 16.77 1.17 -0.14 1.28 -4.7 -2.62 0.44 -1.62 -0.1 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1358.162 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.8 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 49 60 69 40 27 70 36 23 80 76 4 71 28 73 43 39 3 74 5 50 62 22 63 46 59 6 11 79 2 53 8 75 48 78 81 51 14 77 18 61 25 10 35 65 42 64 12 47 56 13 67 44 58 54 32 21 45 29 82 19 7 33 83 57 68 66 30 31 55 34 52 15 26 37 16 38 41 9 72 17 24 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 10 0.57 11 0.3 12 0.18 13 0.09 14 -0.15 15 0.57 16 -0.15 17 0.44 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.14 29 -0.15 3 -0.36 30 -0.15 31 0.14 32 0.28 37 0.15 38 0.15 4 -0.48 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 -0.73 7 0.12 8 0.12 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 13 21 22 23 24 27 rings 6 20 25 26 28 29 30 rings 6 7 12 14 16 18 19 rings 7 4 5 7 8 10 11 12 rings 32 0 0 0 0 0 0 0 1 6