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1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 9 10 14 11 44 2 1 10 1 9 12 45 1 1 13 5 20 18 50 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 -0.6158 0.8105 -2.63 2.2876 0.1449 -2.0387 0.611 -1.7718 -0.94 -0.7808 0.2557 -2.016 -0.6078 -1.0927 0.765 0.7003 1.4079 -1.7725 -1.1061 0.3189 -3.3923 1.3087 2.7316 -0.6867 2.6349 3.3448 0.2481 -1.2331 0.6361 -0.845 0.0895 1.1207 0.4927 0.1158 1.5799 -0.2056 0.3398 -1.0511 1.9689 0.1833 1.2705 -0.6261 -1.9549 -1.8537 0.1076 1.197 0.3471 -2.0892 -2.9011 -1.0221 -1.1019 -2.0392 -0.2614 -2.3581 -1.4602 -1.5424 -0.1787 0.6406 1.2157 -0.1946 -3.7651 -3.4396 -4.0887 3.2932 3.1389 4.3724 -0.397 -3.3678 0.7016 -1.9616 1.3702 -1.2806 2.1353 -1.0554 1.2328 -1.271 2.8153 -0.3603 1.5732 -0.5004 -2.8774 0.2308 -1.1477 -2.0133 3.061 -2.3139 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6.494 -0.7519 -1.8865 -0.3036 5.2884 2.4063 4.0704 1.7333 5.3922 -1.4291 -3.5369 -3.5544 -5.6683 -6.3317 -5.9911 -2.1195 1.3823 -8.4723 -8.1331 -9.3797 -3.3947 -0.0632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6F88400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 159.3765 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17249716129297710216 10622 236 15886776886345277000 10721379 63 15453021993150916717 11115154 58 15672849401570526245 11135609 149 14518506310318452828 11513181 2 16541503062827314226 11578080 2 15176888298268523705 11607047 403 15093568496663499601 12355185 293 15312275510965389804 13636023 20 14582411910093293932 13782708 43 15250363299621658526 14068700 675 15455829930883282336 15264996 74 15676512883946102493 15297060 5 14965791879762676429 15320295 40 14512603908493575883 15444296 7 16323921763041783901 15876981 60 16033989428942095500 15950262 2 13556210173524582784 18365409 1 15247825364923998564 19315092 285 15679050780521949657 20775438 99 14728499913934564974 3388396 114 16676327463605902184 3504750 166 15390532100210981623 4066623 53 15235432851129650564 42767 28 14360348958226689286 44280117 145 15679891717490908450 45266715 3 15809089925901714320 463206 1 16318282560996373207 57527295 17 16606236955540821100 6004065 56 15668912144788858017 6697151 62 15025451578084837260 6700243 42 16548548935306715492 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 841.52 17.68 6.57 2.73 28.12 8.08 0.25 -27.58 8.51 0.29 -1.95 -2.24 1.02 -4.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1821.134 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 2 19 17 10 9 33 45 42 32 37 47 8 26 20 16 15 11 25 5 24 34 36 50 29 46 6 21 35 23 22 49 28 12 48 7 18 27 43 3 38 30 40 44 14 31 41 4 39 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 56 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 19 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 32 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.16 43 0.16 5 -0.66 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 33 35 36 39 40 41 rings 6 8 34 37 38 42 43 rings 43 3 3 0 0 0 0 0 1 2