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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 6.544 -5.0632 -0.2776 2.4668 -3.5431 -0.804 1.4013 -6.5842 3.2423 -4.9912 -2.9872 -2.8991 -1.4803 -1.3888 -5.7229 0.5667 -5.5258 -7.2134 -5.558 0.9914 2.3808 0.1 2.7059 2.8441 0.5904 1.9641 3.6345 4.885 3.2838 5.7845 4.1833 -1.6703 5.4336 2.7066 -5.1904 -3.1887 -3.3943 -3.2718 -3.0844 -1.0919 -1.2798 -1.1781 -0.935 -5.3559 -7.3624 -7.6803 -7.7562 -6.044 -4.5036 -6.012 -6.9524 -7.031 -0.9627 3.9168 5.1846 2.3209 6.7546 3.8975 -2.2119 -1.9668 -1.9643 3.0985 1.7766 3.4481 5.1868 2.964 -4.8521 -5.2848 0.984 0.1873 0.9613 1.3554 -0.5916 0.8121 0.0498 0.7759 0.2589 1.0083 0.9044 -0.094 1.8337 0.5809 2.2609 -1.4182 -1.6228 -2.504 0.6442 -2.9348 -3.8045 -4.0198 1.7432 1.5731 2.9782 2.6379 4.0431 -4.5419 3.873 -5.9479 -0.1909 -0.9913 0.21 1.4577 -0.2455 -0.5078 1.2357 2.0675 0.7522 0.1273 -0.3676 0.483 1.368 2.247 2.5051 3.0716 0.4162 1.9376 -2.2916 -3.1223 0.6264 3.1402 2.4919 4.9993 -5.4927 -3.9692 -4.0504 -6.9457 -6.0523 -5.4005 0.1753 -1.1488 -0.2871 -0.313 0.0973 -0.0512 -0.0165 -1.756 -0.0913 -0.0129 1.0841 -1.2053 1.2501 -1.116 1.3481 -0.0652 -1.0122 1.1978 2.0435 -0.1277 -0.1387 -0.1778 -0.0328 -0.2007 -0.2393 -0.2507 0.0163 0.6106 -0.5292 0.6596 -0.4801 -0.2712 0.1142 0.9267 -0.4204 0.7988 2.0855 -1.9761 -1.5663 1.932 1.7089 -0.9213 -2.0813 2.0265 0.6715 2.1847 0.6653 3.0253 2.2048 1.4647 -1.6463 -2.4566 -0.1736 -0.2117 1.0538 -1.0077 1.1279 -0.9108 -0.3129 -1.1567 0.6626 0.7113 1.4945 1.5171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CBE3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.0982 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.076 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267303326156022398 10411042 1 17690274916056508150 11062273 19 17977668602761809510 11135609 127 18267007393998199173 11297750 10 17753331963363358333 11377469 6 17484520036263506315 11411753 3 17895760574624666365 11763715 3 17332550981012500854 12107183 9 18336250346107010960 12202916 173 17608097778201214339 12677640 9 17763745790283786421 12788726 201 17399245634471615084 13140716 1 18411136961713998554 13248334 5 18339365146072842290 13782708 43 17389115447288120795 13955234 65 18337677403839107954 14190465 44 17910939555715693928 14294032 229 18048042058202124716 14400156 413 18339073775708467633 14790565 3 18338515373433251044 14849402 71 18268156361841611146 14937079 2 18411700942801832064 15131766 46 18201723951445157201 15324884 4 18044124369038107650 15400415 2 18338796831130294232 15420108 30 18190730020398268548 15439362 3 18342182193995508092 15927050 60 18342178903233349662 16114785 44 18052541268167183818 16126227 98 18196094575837072160 17913733 40 18411145752931616745 18393751 57 18336266859243790513 19315958 150 18409740552429987545 19319366 153 18271802427908278653 19427546 62 18410012151889533303 1979834 28 18187093853287239557 20505436 4 17917435362441832501 21033648 29 18197209463806542352 21049683 271 18118419349749635190 21120745 212 16894565446378525260 21133410 32 14690313888725427956 22311459 1 18339362951544903606 23559900 14 18119808011212369659 23845131 108 18336827597209666850 23929065 36 17551779748737788688 24771293 8 17913198772779779970 249999 5 18411137987572625570 283562 15 17979630457290617510 3178227 256 18338522941635254994 32027 91 18046062654115555331 3627633 1 17185595162128823534 4058900 60 18341902899991836928 4403749 210 18120371214205345417 504843 32 18119807160708553270 5219985 13 18337956821811450292 5309563 4 17690276010851143087 563151 97 18266446775583752535 6057620 51 18201153352243982657 6058803 2 18058724703024223045 6695519 79 18196117605487877547 6697151 62 17758093931391890735 7399639 24 18260547805796642669 77188 2 17834110849848372078 9896288 288 17901951069649013106 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.06 15.58 8.28 1.21 11.34 12.57 0.14 -26.55 2.38 -11.64 0.03 2.19 -0.73 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1410.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 19 16 52 45 36 50 49 59 64 58 67 37 12 86 33 68 85 90 18 39 13 34 70 79 76 9 42 25 53 75 60 40 14 84 28 5 57 27 61 20 77 30 51 55 4 43 31 17 81 10 26 48 6 62 88 82 47 11 80 89 29 7 23 24 38 54 41 83 2 32 66 73 72 56 44 87 15 3 21 8 35 78 22 71 63 74 65 46 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 0.33 11 0.27 12 0.27 13 0.37 14 0.37 16 0.41 17 0.57 2 -0.57 21 0.31 22 -0.15 23 0.62 24 -0.15 25 0.08 26 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.18 34 0.28 4 -0.36 5 -0.81 51 0.37 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.84 7 -0.62 8 -0.8 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 8 donor 3 15 18 19 hydrophobe 3 6 7 16 cation 3 7 9 23 cation 6 20 21 22 24 25 26 rings 6 27 28 29 30 31 33 rings 6 5 6 11 12 13 14 rings 6 7 9 16 20 21 23 rings 34 1 0 1 0 0 0 0 1 3