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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 3.8705 -1.3479 -1.7868 2.7612 -5.8576 -2.2442 1.4111 -6.732 -5.6067 -8.0917 -8.3008 -7.1273 -4.7511 -6.4731 -4.6746 -3.5231 -1.4691 -0.1597 1.248 0.0169 2.2967 0.8887 0.2118 2.1099 2.646 3.8837 -0.2041 5.0091 0.7554 -1.5503 6.3165 0.3691 -1.9368 -0.9769 6.647 7.2254 7.8865 8.4649 8.7953 -6.7494 -4.6645 -5.4975 -8.8993 -8.1486 -9.2298 -8.4182 -7.3227 -7.1008 -4.8275 -3.8046 -6.4411 -7.2609 -5.5176 -4.5537 -5.6014 -3.518 -3.6502 -1.8929 -0.8352 0.7784 0.4122 -0.5894 2.9166 5.0105 1.8144 -2.3073 1.1158 -2.9849 5.9491 6.9826 8.1439 9.1727 9.7604 1.3578 -3.9482 4.0151 -2.2561 0.6259 1.7912 -0.5535 -0.2945 -0.3336 -0.5494 0.3982 0.3382 0.6168 -1.3101 1.9573 2.0076 2.8291 2.4425 0.7631 1.166 1.6939 3.3497 -1.3743 2.9788 -1.1243 -0.3456 -2.0606 -1.0163 -2.4142 -2.3446 -0.4121 -3.0518 -2.9822 -3.3358 -0.0834 -0.168 0.4893 0.4048 0.7334 0.7054 -0.0807 -1.3505 -0.4163 -1.5861 0.1392 1.4239 1.0705 -0.6514 -0.2189 0.4801 -2.3319 -1.2635 -1.1079 2.7663 2.1587 2.9784 1.2325 0.8398 0.4993 4.3478 -2.155 -0.7626 3.7094 -2.1025 -2.2265 -2.073 -3.3297 -3.2022 -0.268 -0.4194 0.7452 0.5948 1.1794 1.2227 -3.546 -1.2389 1.8377 0.3558 -1.7149 1.0246 2.4892 1.4415 1.8296 0.6531 -0.3247 -0.6013 3.6007 -1.334 -2.3341 -1.2104 -0.6248 0.4712 -0.085 0.4807 -0.6139 1.2127 -0.0596 1.3572 1.0764 -0.0562 0.7944 -1.0046 -0.2866 0.4936 -2.1834 -1.4654 -2.4138 -0.8211 1.523 -1.1064 1.2378 -0.0769 2.9442 1.9446 1.0402 2.5588 1.4738 0.1324 1.0254 -1.1151 -0.8002 -1.3088 -0.0628 3.2077 4.3599 4.0961 -0.6017 -1.8819 -2.8418 -3.0977 -1.724 -0.0679 -1.0286 1.9571 1.6452 -0.0502 0.7309 -0.8678 0.4445 -2.9214 -1.6454 -1.6342 2.5526 -2.1301 2.0393 -0.2989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0404D0D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.6267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18333455343829508160 10674148 151 15554440787337013850 11488393 25 17841427025367464055 11578080 2 17485903510112714936 12422481 6 18336549421548184507 13751561 76 18339371764164011823 13947947 19 18338510950144392343 15064986 96 18341348763928335575 15131766 46 15720261490797384108 15264996 142 18265332996988125243 15276724 80 18336255804551150580 15297060 5 17561361794741921923 15444296 7 18333453166586817500 18608769 82 17967249805979280832 19319366 153 17824527601132401658 21781051 124 18261114080107686564 21796203 349 18336842965188357257 23569917 315 17896315815164780258 3178227 256 18409169908877024304 4461854 278 18343586248574020543 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 772.5 22.86 4.08 2.65 5.07 0.02 0.16 -2.1 -13.39 -1.92 3.63 -3.98 2.13 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1648.638 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 431.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 51 36 98 17 87 35 100 26 77 50 85 69 63 48 6 37 93 15 80 71 79 9 45 8 94 57 89 20 86 67 43 30 47 78 92 32 82 62 83 52 22 33 61 11 46 7 16 53 24 96 25 38 81 31 3 70 4 99 12 72 101 44 28 14 74 29 39 75 84 91 34 49 18 65 13 2 59 97 76 73 88 23 56 41 64 5 19 58 90 95 10 60 55 42 21 54 66 27 68 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.2 12 0.27 13 0.27 16 0.3 17 0.54 18 0.09 19 0.12 2 -0.19 20 -0.15 21 0.1 22 -0.15 23 0.44 24 -0.15 25 0.62 26 0.12 27 -0.14 28 -0.18 29 -0.15 3 -0.57 30 -0.15 31 0.03 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 5 -0.81 58 0.37 59 0.15 6 -0.73 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.48 70 0.15 71 0.15 72 0.15 73 0.15 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 1 7 19 21 25 26 rings 6 18 19 20 21 22 24 rings 6 27 29 30 32 33 34 rings 6 31 35 36 37 38 39 rings 6 5 8 9 10 11 12 rings 39 1 0 1 1 0 1 0 1 2