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1 1 1 1 16 8 19 21 49 3 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 75 76 77 1.4229 -0.0539 1.4065 -5.5712 -4.6893 -4.7969 6.0422 2.3821 8.927 0.3133 -0.3451 4.7352 6.7202 6.8774 3.7015 1.9817 8.0918 8.2485 0.6137 1.3636 1.8773 10.2332 -0.9125 0.9734 -0.9585 -2.0642 -2.1562 -3.2619 -3.3079 -1.4768 -2.7349 -1.3344 -4.5562 -3.8505 -2.45 -3.7081 -6.8552 -6.0529 -7.8373 -6.9375 4.7765 4.3968 6.8457 6.1331 6.3941 7.0058 3.9762 3.648 2.6565 8.5799 7.9614 8.1275 8.8521 2.8597 1.5073 10.8688 10.7546 10.1536 -0.0804 -2.0916 -0.5418 -2.1657 -4.1363 -2.8582 -0.395 -4.8066 -2.3345 -6.7792 -7.192 -6.5256 -5.9412 -8.8316 -7.9085 -7.5025 -7.9153 -6.4714 -7.083 1.2022 0.5781 -2.7972 3.363 4.7666 -4.4916 0.4977 0.2244 0.3541 1.1055 -2.287 0.9083 -0.3858 1.6679 -0.1776 -0.0907 -0.8156 1.2379 0.5588 0.8801 -1.5818 -0.0576 1.7962 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ncbi.nlm.nih.gov 2010.07.16 02C59DC500000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 124.7342 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11456790 92 18044388347357843859 12522641 33 18267016160137141581 12539745 222 17968369143292484046 12788726 201 18120671367878359942 12977781 61 17987258663301251878 13540713 4 18059028194093607678 13540713 5 17896334673959923500 14725015 67 18265898154517313451 15064986 266 18341609348711561460 15276724 80 17984700280464157328 15347590 135 18058743382070103273 15439362 3 18054509098065625964 15781502 237 18408038498643549498 19611394 137 18343303699322937505 21057603 238 18056224431095515694 23378982 100 18261681454177980131 244849 19 17774179920035252150 3552219 110 17970629808593680700 4073 2 18341891880096953766 513202 73 18199181970443743562 54728670 133 18343301483282673525 57828716 16 18261402182920003606 6009941 240 18343015576506498100 9896288 288 18410854378271839090 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 772.78 22.44 7.25 1.72 46.04 1.81 0.19 -6.34 -8.25 -23.27 -2.57 -0.74 0.54 3.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1616.575 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.7 Conformer RMSD 7 2010.07.16 1.2 Diverse Conformer ID List 6 2012.02.08 3 40 45 5 55 26 10 22 52 46 48 50 76 21 20 13 43 59 9 36 69 64 63 58 78 24 23 68 80 17 77 61 19 7 44 71 70 66 56 27 29 47 57 60 67 74 16 62 8 15 72 65 51 33 42 6 79 1 30 73 54 12 25 49 37 53 18 41 4 34 32 28 39 2 11 75 35 38 31 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 15 0.3 16 0.36 17 0.27 18 0.27 19 0.57 2 -0.57 20 0.5 21 0.06 22 0.27 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 -0.15 36 0.08 37 0.28 38 0.28 4 -0.43 5 -0.57 59 0.15 6 -0.36 60 0.15 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 8 -0.66 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 16 19 20 rings 6 23 25 26 27 28 29 rings 6 30 31 32 34 35 36 rings 6 7 9 13 14 17 18 rings 40 1 0 1 0 0 0 0 1 4