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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 -6.4788 -3.8034 -0.6714 -1.1598 6.7686 6.6068 -3.3619 -0.7199 1.3821 -0.0254 -1.8895 -3.1735 -1.8364 -3.3809 -2.0881 -3.6127 -2.7993 -5.105 -0.1796 1.0296 2.5663 1.9964 2.9757 0.6192 3.2989 4.1749 -0.3727 4.9182 4.4849 -1.701 6.1574 -2.1508 -3.4358 -4.5079 8.0024 -5.6463 -5.4009 8.5197 -1.898 -3.167 -4.0302 -2.5992 -0.866 -2.5919 -4.3414 -2.1186 -1.2373 -3.3352 -0.3167 -1.7341 -3.1909 -2.8549 -5.472 -5.6932 -5.3199 2.013 1.3233 0.144 2.9748 4.4913 5.0672 -2.2416 -4.4964 8.732 7.8323 -6.5947 9.4638 7.7908 8.6762 4.5325 4.2469 -0.9946 3.7288 -0.4308 1.7713 -4.1356 -2.4206 0.563 3.354 -3.146 -2.4855 -4.6073 -2.7052 -4.7559 -4.3313 -3.335 -4.1819 -1.366 -0.7497 0.8219 -1.3547 -0.3721 1.5387 2.0095 -0.3838 2.2343 0.7966 1.9737 1.8581 0.7925 2.8303 2.9455 2.0967 -0.5611 2.5202 3.6768 -1.9744 -3.1254 -1.4102 -2.9091 -5.1782 -5.0509 -2.1335 -2.2482 -5.8295 -4.3411 -5.3523 -2.6587 -3.3238 -2.3123 -3.626 -3.1626 -4.8562 -4.444 -2.3927 2.2638 1.078 2.9328 -1.3072 2.8885 1.0048 1.2088 0.1505 -0.3479 1.9979 -2.1097 -2.6977 -2.2074 -2.5092 -1.253 3.0956 0.1534 -1.197 -1.8478 -0.6057 1.2954 1.6288 0.863 1.7379 1.2304 1.2863 -0.2715 -0.2176 -2.0333 -2.8549 -2.3119 2.0284 1.4647 0.9762 0.695 0.3785 2.38 0.8704 -0.3612 1.5037 -0.4755 0.1313 1.2393 -1.2378 0.3855 -0.2026 -0.0364 -1.9114 -0.7811 -1.4881 -1.748 2.8345 1.445 1.7712 1.832 1.5398 -0.7738 -0.5324 -0.442 -0.7693 -2.3257 0.3944 -2.6059 -2.8162 -3.9119 -2.1564 -1.679 -3.3542 0.39 2.8059 3.246 1.3376 -0.8381 0.0425 1.6218 0.584 -1.5097 -2.9725 -0.7935 -2.283 -2.1281 -0.6896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D66A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.2814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17202763674955388249 11093857 51 17764277598008644777 11434127 23 17240774939253500225 11621639 254 17753350930098011868 11991303 11 18409728426503064453 13150687 139 18044666304211999516 13165053 182 17243023620103388172 13165054 301 11963692027447914814 13690498 29 18340210807552297599 13761468 95 18342189843052356523 13911987 19 18263645061491457441 14114211 80 18200032812482595673 14289585 56 18055346092259698927 14556957 393 17972336250344388924 14930077 153 17897466062302122412 15198563 99 18265605663044187775 15264996 19 18336813244330583269 15276724 80 18335430079608166219 15444296 8 18196100064905016751 15484559 13 17827065213718525081 15664458 18 18335138718334534855 15803439 3 18267021652808852815 16993438 75 18344147007460884511 17852330 28 14326151994861300980 17899979 129 17683244664230522205 18603816 31 16415761920826096023 18681886 176 17831278528805380800 19301676 85 17835539128581322814 20775438 99 18056168415314401468 21857420 4 17542199695261351285 22889206 1 9473602724599981341 23576562 1 17968678094003396500 24771750 20 17833543497801840757 3103668 31 18334861670767116195 4066623 53 17977085075271510229 437795 70 18197203953500027591 46194498 28 17039219386251385819 484985 159 17488761041743140267 5080951 261 18271537437575213314 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 744.34 16.84 8 2.72 31.1 5.51 0.33 -7.7 18.73 -18.29 3.42 -0.63 1.25 1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1585.566 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 419.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 31 28 62 26 63 43 60 41 10 5 20 45 36 46 11 17 56 49 42 50 21 38 16 57 6 37 59 48 61 29 23 7 12 2 25 34 22 54 58 18 44 39 19 35 53 47 3 32 8 27 52 15 40 51 24 14 55 33 9 30 13 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.15 22 -0.15 24 0.44 25 -0.15 26 -0.15 27 0.11 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.14 33 0.04 34 -0.15 35 0.28 36 -0.15 37 0.16 4 -0.02 49 0.37 5 -0.43 56 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 66 0.15 7 -0.81 8 -0.73 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 5 2 33 34 36 37 rings 5 4 10 27 30 32 rings 5 9 20 21 22 23 rings 6 21 23 25 26 28 29 rings 6 7 11 12 13 14 15 rings 38 0 0 0 0 0 0 0 1 2