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2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 9 10 13 43 1 1 9 1 8 11 44 1 1 12 5 23 22 49 2 1 26 24 36 37 63 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 75 76 77 78 79 80 81 82 83 -0.1887 4.7112 3.6446 -2.4925 2.9033 -2.6276 2.09 1.1355 -0.214 1.4673 -1.4177 3.7759 1.1623 2.6083 3.4937 2.174 0.0788 1.3998 2.5166 1.3561 1.5504 4.557 4.7161 -3.0845 -3.2935 -4.3376 2.3297 0.7382 3.8577 0.6727 1.9658 0.0504 4.2467 0.0174 3.3015 -5.6086 -4.2128 -6.8179 -5.5659 -7.9849 -6.7327 -7.9423 1.9145 -0.3699 0.9085 1.1614 -1.2972 -1.5123 3.1484 0.8175 2.1738 0.5256 -0.3329 -0.4868 5.1624 5.2336 5.507 4.1771 5.2178 -3.1228 -4.3709 -2.8767 -4.408 1.4165 3.1619 2.58 0.7561 4.6145 0.6455 1.2444 -0.4626 5.2863 -0.5226 3.6008 4.1748 -4.1859 -3.2904 -5.0562 -6.8639 -4.6504 -8.9267 -6.7008 -8.8509 0.2752 0.1976 2.6778 -0.2078 1.6489 1.5963 -1.4323 2.2981 1.7046 1.9175 2.1815 2.808 3.8181 -0.7705 0.3698 -1.4476 -0.4228 -2.5708 -1.0441 -2.5251 -0.5507 2.7329 2.9029 0.3651 2.3204 -0.2775 -1.0655 -3.6307 -1.1552 -3.4732 -0.181 -4.5869 -0.7765 -4.5061 -0.2885 0.1197 -1.8071 0.1909 0.4129 0.5555 0.7775 0.8487 1.8782 1.9914 1.028 2.7041 1.8895 3.2718 3.705 4.0811 4.2183 4.3376 -1.4317 0.0317 3.6387 1.879 2.1479 2.8123 3.8773 3.3962 2.1494 1.9663 0.0297 -0.6072 -0.3638 -1.9667 -3.7115 -1.5413 -3.4202 0.1978 -5.401 -0.8652 -5.2584 0.0051 2.6578 -2.2211 -2.1138 -2.2693 -0.0359 0.3544 0.6106 1.0025 1.1316 0.9456 -1.1125 -3.6365 -0.707 -1.089 0.7378 -1.9945 0.581 1.0611 -0.8819 0.2484 -1.2355 0.7835 -0.9058 -1.0369 0.2267 2.1598 -0.2079 1.5833 -1.601 2.4876 -2.5458 -0.0408 0.2148 1.8336 0.8284 -3.3777 0.4492 1.9899 -2.3708 3.7798 -0.3061 3.2733 -1.6956 4.1677 0.0972 0.841 0.7885 -1.2657 0.1168 -1.9375 -1.2462 1.2267 2.1097 -1.1816 -1.5823 -0.8011 0.2614 -1.2769 1.7895 0.6817 0.0605 2.0514 2.9826 -2.6652 -2.6206 -0.0452 0.9077 -0.0417 1.7339 1.8221 2.7805 1.8774 -3.766 -3.4538 -3.9436 1.5325 1.3099 -3.454 4.5005 0.199 3.5743 -2.2646 5.1694 -4.4514 -0.1737 1.3469 1.3659 1.8503 -1.8444 0.6549 -2.9996 -1.7695 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039654DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.1008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11093857 51 18343869896092176247 11421498 54 17273995557287900808 11443803 9 18337957908828845372 12156800 1 17770204274830345010 13150687 139 18340501049111264876 13617811 41 18201714055702863041 13636023 20 17916321445335801492 13636023 51 17530682130376410277 13726171 33 18190760802228107561 13947947 73 16154812545947915163 14068700 675 17557158203028170942 14863182 85 18200865201853950531 15082195 135 18269836416036146613 15183329 4 18261110739240360757 15484559 13 18343310279022210012 15968369 26 18334568007175159155 16114785 44 15402956865552637058 161222 10 17415812890573656255 17809404 112 17906713831402021333 19315092 285 16987136242451498083 19319366 153 18272649030777506287 20764821 26 18341886450720806191 20775438 99 17845946216147366038 27425 322 17170405266698008644 4112364 45 17894903057731824307 513532 50 17023191478735189455 57359948 33 18194670481241441149 57527306 92 18187076244675056664 86090 222 17775558754476319387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.92 13.99 4.68 3.67 36.78 3.38 1.18 -7.12 -3.07 -4.04 -2.51 -5.89 -0.1 -1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1780.866 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 453.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 60 53 25 35 46 15 47 55 54 13 39 22 42 30 28 2 51 11 34 37 45 49 29 36 44 27 58 23 62 56 5 50 21 41 9 14 7 59 4 26 38 16 31 17 32 8 48 19 18 6 33 43 52 61 40 3 57 12 20 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings 42 4 4 0 0 0 0 0 1 1