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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 1.066 -1.2971 -2.6343 -8.7067 -0.5972 -1.9357 -4.0343 -0.4553 0.9582 0.4963 -0.6184 2.1604 -0.033 -1.304 -2.1659 2.5233 2.8867 -2.8668 3.6126 3.976 4.3391 7.5429 8.8146 7.923 8.7956 9.3654 5.4547 -5.3334 6.3925 -6.3932 -5.552 -7.6718 -6.8304 -7.8905 -9.9873 -1.1408 1.1087 1.1474 -0.5486 0.1094 -0.6214 -0.658 -1.9682 -3.2117 1.9694 2.6107 0.6965 3.8801 4.532 -3.9774 7.3055 8.5194 7.0615 8.6514 9.5412 8.1943 9.5872 10.4602 9.0381 -6.2302 -4.7743 -7.0017 -8.8572 -10.345 -9.9892 -10.6909 5.5385 2.9748 -1.477 -1.6506 2.5292 0.168 -0.8757 1.71 2.3212 3.418 0.2603 1.4373 4.713 2.2704 1.0188 1.285 0.7876 -0.7867 0.483 -0.0144 -0.1666 -2.525 -1.7013 -3.4727 -2.6417 -1.5023 -0.9886 -1.2252 -1.6793 -1.2661 -1.5295 -1.6113 -1.8747 -1.9158 -2.0106 2.0254 2.75 3.6122 -0.3907 -0.0894 5.254 4.559 0.3988 1.3417 1.7533 0.8975 6.3668 0.3693 -0.515 -0.6134 -3.0833 -4.3022 -3.9045 -0.7472 -2.2749 -2.2325 -3.2507 -1.5024 -0.5383 -1.0302 -1.4905 -2.1061 -2.1904 -1.2805 -3.0321 -1.9913 -0.962 2.429 -1.3357 1.3269 0.2865 0.1408 0.4215 -0.9006 -1.0092 -0.0285 -0.5054 -0.6349 -0.5965 1.4222 1.3266 0.7034 -1.6329 -0.3409 1.0435 -1.2927 0.0455 1.0458 1.2276 -0.0884 -1.0273 -0.1831 0.394 -0.0244 0.687 0.8815 -1.3681 0.4437 -1.8058 -0.9 0.8106 -1.6979 -2.0134 0.8298 -1.3813 0.2332 0.1526 -1.4828 2.2077 1.3437 1.51 -2.6781 -1.3125 2.0915 -2.0819 1.4012 1.958 0.3122 -0.6084 1.7397 1.8169 -1.8475 -1.4756 -0.1855 -0.5897 1.9305 -2.1209 -2.8533 -1.3079 0.0766 0.4153 1.6493 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039662B600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.3644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18408323280803073908 10904742 90 9727632808754910014 10930396 42 14908178643346213059 11146851 88 18334295383282026499 11273773 46 18040718082664435787 11297750 10 18410843370260584008 11456790 92 18341621434438393875 11476731 38 18261679255534175494 12047536 79 13829311393709785411 12539745 222 17917713440473698648 13248334 5 18048878786583179900 13947947 140 18272652299368911202 14068700 675 18272654557983509000 14359421 15 17603579699474165466 14664723 55 8286197288583717454 14705955 166 16056607521360470059 15419008 145 18272658922888684905 15685185 35 8790590516320289747 16126227 98 9151165472087520598 16993427 108 18341324530989550778 19301679 30 18339929216643346126 19302320 297 13038895652241757130 19841028 212 18334858354925984258 20771845 65 18412546547709540264 21365058 113 17312820520109327941 21756936 100 9799394634313146564 21927370 108 18411982429487415340 22899556 56 17130715959146926169 23389318 12 18040723563622499334 25242607 90 18342165687750627626 255183 451 18410009940910297596 27425 322 9079111176763980568 32027 91 18263364853471290939 3986486 107 15213013838903570239 406291 66 18409444761478784258 4461854 278 17989487429427485470 474113 269 18271798021704415015 4760202 70 18335431184258663228 5219985 9 18341894108183004724 54039377 194 18334858299408011262 57303763 176 18200872861257894437 57527293 21 16629666479103020200 57527295 17 16806155549934170505 6712543 237 16056880229897544455 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 29.58 4.96 1.57 0.71 6.91 -0.11 -47.58 -3.68 -2.54 0.55 0.82 0.21 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1467.592 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 79 83 82 75 46 66 87 73 12 29 42 44 70 20 72 56 80 43 52 50 51 33 45 68 77 14 41 32 36 64 4 49 78 37 86 27 65 24 62 34 74 76 61 22 55 54 23 21 84 26 38 58 30 16 57 25 63 9 60 81 53 40 71 28 11 48 31 67 69 13 47 18 39 15 59 19 6 8 85 5 10 3 35 17 7 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.2 27 -0.07 28 0.12 29 -0.2 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.51 50 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 22 23 24 25 26 rings 6 12 16 17 19 20 21 rings 6 28 30 31 32 33 34 rings 6 5 6 8 11 14 15 rings 35 3 3 0 0 0 0 0 1 4