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1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 11 7 12 15 43 3 1 12 1 6 2 11 2 1 13 1 8 17 24 1 1 14 6 25 21 44 2 1 18 20 23 28 49 3 1 20 9 18 27 52 3 1 22 23 26 29 53 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 78 79 80 81 82 83 84 85 2.8235 2.7709 1.6054 6.1096 -0.7978 3.1121 5.7041 0.5113 -3.6932 -7.9655 4.9231 3.4123 1.7548 3.9745 5.5013 6.9361 2.1207 -4.0529 6.9785 -4.6776 5.3554 -1.816 -2.8069 1.6895 4.0187 -2.4794 -5.4607 -5.0761 -0.6637 4.9776 -6.1306 -6.3896 3.0298 1.2829 -3.3732 -7.1101 -5.0393 -7.5362 4.5992 5.0027 -7.0926 -6.0325 5.2137 3.5958 5.0773 5.3466 7.7969 6.8604 -3.7648 7.4868 7.499 -5.4468 -1.4372 -3.1011 -2.3254 0.9413 3.0042 4.3223 -2.7281 -1.7586 0.5009 -6.0232 -4.7703 3.1905 5.9988 3.8373 3.3227 2.9626 1.9849 1.2647 0.2814 -4.2797 -2.9032 -2.6999 -4.2371 -8.0909 3.5621 4.7141 5.2436 4.015 5.7105 5.3122 -8.7892 -7.8545 -5.9813 -1.7741 -0.1036 0.4551 1.516 -0.5899 0.3929 -0.1486 -1.3409 -2.3848 0.7649 -0.6538 -0.5486 -1.4564 1.5312 -2.0524 -0.9002 -0.0939 0.1263 -1.8488 -1.329 0.9581 -0.9103 0.184 -2.5113 2.5612 -2.2917 -1.7081 1.15 -0.9154 3.7327 0.7074 -0.6058 -2.6271 -3.8689 -2.4294 1.5563 2.5159 -0.548 4.5076 4.6813 2.9202 3.3797 -0.0177 1.9846 -2.7855 -2.4124 -0.2268 -1.4436 0.3738 -1.3677 -2.7837 -1.3358 -0.6845 0.0813 1.1676 -2.2398 2.9453 2.0927 -2.5759 -3.0559 -1.6379 -2.6355 -1.8797 -0.5577 3.3529 -2.9396 -1.684 -3.3755 -4.2091 -4.6292 -3.8412 -2.6064 -1.5118 -3.2666 2.918 -1.3085 4.8571 3.899 5.385 5.1186 5.5007 4.1525 1.0955 3.5967 4.4374 0.4176 2.058 -1.9894 -1.5899 -1.5501 -0.1881 -0.0379 0.2224 1.4023 -1.3815 1.0902 0.8624 -0.4869 -0.485 1.3123 -0.2152 -1.0277 1.0862 0.9767 1.0904 -0.7926 0.5848 0.1937 -1.576 0.6328 0.579 -0.2255 0.6386 -0.3734 0.3547 -0.1678 -0.6101 -2.3061 -0.9984 2.8293 -0.6458 0.9368 -1.3669 -0.9083 1.5554 -0.3514 0.4504 1.938 -1.4076 0.6168 2.3332 -0.2605 -1.1632 2.1167 1.8212 0.7519 1.8792 1.5902 -0.8599 0.2753 -2.331 0.8039 1.5761 -0.4517 0.8993 1.1934 -0.0641 -1.0589 2.808 0.2347 -1.6358 -2.7776 -3.1039 -0.2296 -1.7873 -0.5587 3.419 3.1963 3.0452 1.5502 -1.8981 -0.8623 -1.8096 -1.0313 1.7374 1.3905 2.4632 -1.8645 -0.7212 0.6997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A38A6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.9435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.016 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18272089448046503496 11062273 19 18127421042624791886 11719270 70 18273211967772308590 11991303 11 17131269189905536751 12728209 76 17775286075297017469 13811026 1 18411418380380867479 15082195 135 18131071515437875377 15183329 4 18040992921710133427 15328829 1 16845283908986689966 15461852 350 18201998824692435039 15773879 53 18343023268239771645 19053607 189 18342168922008682001 20511986 3 18041550434435801179 21033648 29 17385996338752178722 21859007 373 17241319150126952575 22122407 14 18412549829158753025 23191077 185 18270391818898663591 23559900 14 18269005184776413447 2838139 119 18411699877085667657 335507 130 18131064923290641847 4073 2 17603874441651870946 4144715 1 17896612858215744403 44880568 143 18200596883322293421 6086070 43 18202280350686240834 6371009 1 18202003201026765544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 810.09 22.63 4.78 1.8 18.31 4.72 -0.21 11.4 1.32 -4.68 -0.36 -0.29 -0.86 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1776.919 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 434.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 116 110 50 107 103 89 108 61 125 117 3 70 53 65 130 83 51 57 10 121 92 22 94 138 43 137 76 55 81 38 147 58 124 75 40 9 64 113 122 127 11 39 68 44 93 46 106 14 140 123 19 118 84 79 87 73 29 36 139 141 74 77 95 86 34 52 149 8 111 49 109 96 13 35 119 99 47 82 67 136 72 100 23 115 71 30 126 27 97 133 16 128 60 4 28 150 31 101 2 120 33 142 131 5 132 12 90 41 85 88 48 24 105 18 56 59 78 54 69 112 80 114 145 25 98 32 15 144 7 26 42 148 146 20 143 66 37 151 45 63 104 21 134 6 135 102 62 129 17 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.56 10 0.03 11 0.3 12 0.86 13 0.64 14 0.36 16 0.3 17 0.57 18 0.14 2 -0.68 20 0.27 21 0.57 22 0.06 26 0.27 27 0.18 28 -0.14 29 0.57 3 -0.57 32 -0.18 35 0.27 36 -0.15 37 -0.15 38 -0.3 4 -0.57 41 -0.15 42 -0.15 5 -0.57 6 -0.66 61 0.37 64 0.4 7 -0.66 75 0.15 76 0.15 8 -0.73 83 0.27 84 0.15 85 0.15 9 -0.81 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 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 3 24 33 34 hydrophobe 3 30 39 40 hydrophobe 5 1 6 12 13 17 rings 5 10 31 32 36 38 rings 5 7 11 15 16 19 rings 6 18 20 27 28 31 32 rings 6 28 31 36 37 41 42 rings 6 6 7 11 12 14 21 rings 6 9 18 20 22 23 26 rings 42 7 3 4 0 0 0 0 1 4