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21 16 38 2 1 17 10 20 23 41 1 1 25 11 34 33 51 2 1 26 12 29 35 53 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 67 68 69 70 71 72 73 74 5.3035 4.9588 -2.7589 0.7052 -0.9696 2.406 2.8809 -1.6876 -2.1731 1.1717 1.2956 3.3382 -0.8223 -0.6568 -3.1431 -4.5125 -0.1408 -5.1075 -1.9956 -0.5377 -2.5571 0.4758 -1.1149 0.3132 2.565 3.5783 -6.4519 -5.2875 2.3359 -2.712 0.4191 -0.5744 2.9392 3.6366 4.8806 -1.2463 -0.2429 -3.1904 -4.4525 -5.1988 -0.1175 -4.4373 -1.5441 -2.6604 -1.8151 -1.5453 -2.2038 0.338 1.3354 0.0455 2.3686 1.2326 3.7514 0.9993 -6.336 -7.1796 -6.8698 -5.8797 -4.3241 -5.8017 0.0491 0.4965 1.4228 -0.8199 0.3872 -1.3456 -3.0072 -2.1092 -3.6314 3.3442 3.7344 3.5706 5.7232 5.084 -1.3354 0.3765 -1.3753 -1.9403 1.1034 2.6134 -1.1174 -1.7496 1.2087 2.1913 -1.7504 0.8702 -2.8302 -3.8996 0.1711 0.5122 2.5052 1.8139 -4.5501 3.9404 -1.0792 -2.1564 1.53 -4.9832 -1.054 1.8469 2.1072 1.759 2.2133 -5.2288 4.9247 4.185 -0.445 -2.0402 1.6628 -3.2687 -3.4693 0.0279 0.6057 -0.323 2.336 2.6505 -1.3906 -3.797 -5.2932 4.1242 1.6116 -5.8287 -4.5961 -5.3643 -0.3032 1.9119 2.7692 -1.9088 2.1894 1.3145 3.0526 0.8876 1.7133 2.656 5.9495 4.7261 4.8939 5.2345 3.9841 3.5883 -4.5174 -6.0188 -5.6981 -2.5038 -2.8609 1.2026 1.5197 2.5999 0.6206 1.6964 1.9133 1.9511 -1.5659 1.5949 -2.4433 -0.1144 0.4177 -0.3188 -0.2815 -1.4478 0.3265 -0.742 0.0938 0.659 0.2219 0.0922 -1.1448 -0.0835 0.7373 0.7603 -0.4217 -0.2555 -0.0657 -0.3825 0.7622 -1.4255 0.4343 0.0139 0.5911 -1.5927 -1.4083 0.4014 0.4061 1.2378 -1.6621 -0.9905 1.7521 0.4651 1.3053 0.3262 -1.0539 -1.5841 -1.9317 0.3119 1.3501 -0.9515 -0.1905 0.7353 0.6978 -1.2942 -0.9605 -1.2389 1.8481 0.5573 0.4001 -1.7243 -1.9422 -1.7878 0.4742 1.6651 0.1556 -1.7941 -2.0758 -2.0884 0.7897 0.4695 -0.3535 1.3502 -0.3196 -2.3793 -0.2808 0.9386 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB6A200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.1472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.057 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18268701878164160104 10675989 125 18047462332075258125 10940486 97 18118410780625878045 1100329 8 18411133640880858659 12156800 1 15541431592931187092 12422481 6 17822005367964178617 12677640 9 18270398425375555281 12788726 201 18267037063146917964 13140716 1 18408045095575607099 13402501 40 18409727322622940640 1361 2 18412258412029038431 13726171 33 17825980240128414644 14117953 113 18339361838309266557 14725015 67 18053108328409218622 14790565 3 18339925922503695601 15420108 30 18411692184894166763 15484559 13 18269263587726724927 16728300 4 17318992963550042378 19319366 153 17822010861285802042 20764821 26 18408318917094520308 20775438 99 18130779058024509583 21133410 38 17842282467500432473 22113638 7 18410011061105029245 23558518 356 17831861622377361541 3680242 22 18261673666805920392 38695281 34 18411700959522986307 4066623 53 17621009381652758895 463206 1 18410002265028071580 6004065 56 18341597249103224181 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 673.73 10.18 7.26 1.54 4.07 4.65 -0.23 -4.51 2.02 3.32 -1.03 -0.52 -0.08 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1331.42 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 401.6 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2010.09.21 1 10 4 7 9 6 11 2 3 5 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.23 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 17 0.36 2 -0.23 21 0.57 22 0.57 23 0.57 25 0.36 26 0.36 29 0.57 3 -0.57 33 0.57 34 0.23 35 0.23 4 -0.57 43 0.37 47 0.37 5 -0.57 52 0.37 54 0.37 6 -0.57 7 -0.57 72 0.37 8 -0.73 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 11 donor 1 12 donor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 18 27 28 hydrophobe 3 20 31 32 hydrophobe 35 6 6 0 0 0 0 0 1 108