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1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 13 8 15 16 46 3 1 17 10 20 14 53 2 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 78 79 80 81 82 83 3.2431 6.1596 4.0458 5.5365 7.1356 -11.0134 1.1716 -6.8984 -4.0841 -8.4987 -2.37 1.2814 -6.2685 -8.155 -4.9857 -7.2465 -9.1229 -5.9758 -4.6916 -10.407 -2.7248 -1.8215 -0.4671 -0.063 -1.0449 3.3566 0.4975 1.8615 4.3297 3.6791 3.5206 1.0305 2.1276 0.892 4.3427 5.2011 1.9578 0.6317 5.2267 6.085 1.8191 6.0978 2.352 5.24 7.0166 -5.9988 -8.6201 -7.9595 -4.4943 -5.2241 -7.4567 -6.7898 -9.3843 -6.4481 -5.726 -4.9101 -4.0154 -9.136 -10.2047 -11.112 -2.1527 -11.8276 -0.7993 3.0953 4.7391 3.4444 2.7083 3.5479 4.4584 2.6755 1.4774 2.799 0.4759 3.6565 5.2194 2.3698 1.1337 0.9059 -0.4451 2.124 6.7892 8.0236 6.6681 -4.3043 -2.535 -2.2032 -1.0745 1.438 -1.1729 2.5945 -0.228 0.2464 0.719 1.8784 1.5429 0.3998 -0.8919 1.1435 1.38 0.1011 -1.1828 -0.4893 -0.6047 0.5747 -0.4722 -0.161 1.1688 2.1422 2.7318 -1.2394 2.2841 1.5498 3.4179 3.8371 -1.8309 1.1763 -1.6835 0.5682 1.4566 -2.8663 -1.3817 -0.5066 0.3816 -2.7192 -0.6 -3.3106 -1.5561 0.2818 -0.3798 -1.3011 -1.7371 1.5143 2.0129 2.2328 1.786 0.8771 -1.6409 -1.9939 0.2096 -1.252 1.4004 -1.4037 0.1033 -1.5069 -1.6148 3.1997 4.3393 3.6929 2.7895 4.5702 3.5319 4.3856 2.0176 0.8636 0.3613 -1.2485 0.6142 2.2053 -3.3531 -1.9663 -0.3349 -1.5065 -3.0674 -1.4348 0.0214 -0.4933 1.1199 -1.9946 -2.3812 -3.48 2.7789 0.2055 -1.3928 0.5282 0.4988 -1.6829 0.4977 0.6773 -0.6474 0.1529 -0.2365 -1.3172 -0.5089 1.153 1.6107 -0.9402 0.544 0.6344 0.6803 0.6349 0.5444 -0.3836 0.775 -0.4114 -0.2805 -1.7421 0.6872 -0.3706 1.8541 2.0371 -1.2717 0.8048 -0.2538 -1.7397 -1.1772 0.8994 2.1539 -0.0918 1.0084 -2.2369 2.0601 -1.3761 1.0581 -0.5221 -1.1456 0.3905 -0.6586 -2.2272 0.2242 2.0305 0.4558 2.4284 2.013 -2.0942 -1.6623 -1.3895 0.6522 -0.0898 0.5156 -1.8639 -1.8109 -2.6087 0.6028 1.7288 0.5258 2.2465 2.6767 1.5842 2.9428 -2.1132 1.5884 -1.1323 -2.5188 -1.9016 -1.8925 3.1362 -0.0082 1.7186 2.7499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040EB06C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 164.0603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.996 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11181472 205 13407334250556187789 11204353 107 18335991964626950299 11408170 132 18187923908058308101 11578080 2 17024583391656778270 11719270 70 18334852839997617385 12156800 1 16117884482062303566 12522641 33 18131350856295887556 12838863 1 18338238138433916942 13617811 41 18186520998938636900 13692114 37 18335696199649883227 13811026 1 18411138026031846905 14040221 8 16298664980265781847 14118638 360 18410852132652471697 14725015 67 18333444336150192424 15328829 1 18131908265498650735 15484559 13 18408606929307906650 19315958 150 18269546291422921504 24893992 56 18040715896599441307 504579 68 18343863317246094489 513532 50 18270403781463991530 59755656 215 18261112967563145665 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 853.07 25.66 3.72 2.23 72.99 0.49 -0.78 1.33 -5.67 -6.3 0.05 -4.23 0.77 2.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1843.189 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 469.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 24 6 29 18 4 35 17 23 32 27 28 16 8 3 36 13 25 5 26 19 15 12 33 30 34 21 31 2 7 11 22 20 14 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.19 10 -0.9 11 -0.62 12 -0.48 13 0.27 14 0.27 15 0.37 16 0.27 17 0.27 18 0.27 19 0.37 2 -0.34 20 0.28 21 0.41 22 -0.15 24 0.12 25 0.16 26 0.2 28 0.57 29 -0.14 3 -0.34 32 -0.14 33 0.3 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.14 39 -0.14 4 -0.34 40 -0.14 41 -0.15 42 -0.15 43 0.19 44 1.16 45 0.48 5 -0.34 58 0.36 6 -0.68 61 0.15 62 0.4 63 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.81 80 0.15 81 0.15 9 -0.84 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 13 1 10 cation 1 10 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 3 26 30 31 hydrophobe 3 9 11 21 cation 6 11 21 22 23 24 25 rings 6 27 32 34 37 41 43 rings 6 29 35 36 39 40 42 rings 6 8 10 13 14 16 17 rings 6 8 9 13 15 18 19 rings 45 2 1 1 0 0 0 0 1 1