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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 -6.2876 -4.7916 6.3672 4.99 -0.6921 4.6113 2.9376 -0.7569 5.7526 6.9777 6.4443 5.0338 5.8344 3.2782 2.3684 1.0226 0.6332 -2.8243 1.6205 -1.3328 0.0515 -3.7939 -3.2064 -2.938 -1.4865 -0.551 -0.2775 -3.853 -4.6163 -1.4826 -0.2234 -1.2091 -5.4976 -4.7345 -1.8117 -5.5568 5.6989 7.8 7.3278 7.0639 5.0563 4.3797 5.5254 6.8524 5.9862 2.6732 5.0619 1.3855 -2.6254 -4.2674 -3.0142 -2.1241 -2.929 -3.8775 -2.0202 -0.7761 -2.1727 0.1931 -3.2103 -4.6141 -1.9634 -0.7812 -0.4852 0.8402 -1.4629 -2.5373 -6.2426 0.0605 1.7936 0.5481 -2.3191 -2.2249 0.1758 -1.4734 -1.2009 -0.7188 0.1548 1.1498 1.4428 -1.1916 -0.1654 0.8696 0.5411 -0.7935 -2.3784 -1.754 -1.9284 1.6069 -1.1978 -3.0677 -3.4819 -0.8324 2.1966 2.0409 -0.2191 -1.1033 3.2203 1.7575 3.0647 -0.0301 0.8542 3.6544 0.9486 -1.5666 -0.4548 0.693 2.048 2.2242 1.7469 -0.4124 -1.5111 1.2053 1.9112 -2.6015 -2.814 -3.9871 -3.3465 -2.4398 -4.2093 -3.1703 -4.0374 -1.6641 -0.5305 -0.0117 1.607 -0.2573 -1.8414 3.6902 2.333 0.7056 1.9041 3.4048 4.4512 1.7843 1.9835 -2.1621 -2.3982 1.8499 -1.6067 -0.0003 0.0848 0.4728 0.2415 -0.0943 -1.1108 -0.6057 1.6894 0.1171 0.2621 0.3815 0.3528 -0.4924 0.2037 -0.5884 0.5343 -0.3478 -1.8337 0.5868 1.6934 -0.5769 1.8185 -1.3398 0.775 -0.4039 -1.9681 1.9914 0.9057 -1.2091 0.8803 -0.0863 -0.4533 -0.482 0.7954 -1.1866 0.1623 -1.4309 2.3942 1.936 -3.0052 0.3026 2.7775 0.1845 -1.9808 -1.8535 -2.7112 0.4742 1.6268 0.4642 2.1267 2.4689 1.4823 2.6976 -2.2144 1.5687 -1.2578 -2.7154 -2.117 -2.182 2.9911 1.0151 0.0155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401559300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 154.1146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18408041802411603843 10290309 65 18335985260082429759 10906281 52 18271255936406796091 11505856 67 17559140729815071096 12156800 1 16403718785948382797 12788726 201 18341891853372387778 13782708 43 13840528646044137904 14068700 675 18340485664201092308 14294032 229 18269289971268030536 14840074 17 18411992363757060722 14856354 85 18342459283056047679 14932701 244 15430027756086518237 14955137 171 18125170573954821811 15183329 4 18342453759532984118 15276724 80 18409730668587178076 15328829 1 18114477712122230212 15685185 35 17317065837974166068 18603816 31 15626219087861544244 19958102 18 18271248210171834366 21236236 1 18342460287920372744 21304303 64 17168431574696137084 21792964 463 17313403205538019468 21814621 53 16733259041271397170 23559900 14 17703225234511577728 25147074 1 18261675875289372850 2818148 4 17754469168394374087 350125 39 18411698794938798416 504579 68 18113913645941327606 6009941 240 17385443211568220763 7226269 152 18412260627567356123 7237137 82 18409166623670070124 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 693.76 15.02 3.75 1.89 17.49 0.69 -0.19 -1.96 -1.36 -3.33 0.31 -0.26 0.3 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1503.976 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 69 13 19 73 92 60 24 59 71 58 54 83 101 105 77 56 74 91 88 68 27 67 40 102 39 76 47 46 65 18 78 15 95 66 81 86 16 34 32 42 41 37 80 51 2 48 96 94 21 64 90 25 104 3 100 38 52 93 11 55 89 75 70 62 26 87 84 35 106 12 61 82 6 72 99 97 29 50 43 9 31 57 98 103 8 17 49 85 20 63 30 53 33 14 79 7 28 45 22 5 36 44 10 4 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.19 11 0.28 12 0.37 13 0.28 14 0.41 15 -0.15 17 0.12 18 0.2 19 0.16 2 -0.19 20 0.57 22 -0.14 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.14 32 -0.15 33 0.19 34 0.19 35 -0.15 36 -0.15 4 -0.68 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.57 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.62 8 -0.48 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 3 18 23 24 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 32 35 rings 6 22 28 29 33 34 36 rings 6 7 14 15 16 17 19 rings 36 2 2 0 0 0 0 0 1 1