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6.3217 7.1547 6.1878 7.0879 5.1282 3.9208 3.7609 -1.0953 -1.9441 2.0265 -3.0428 -3.15 -1.0438 -3.3909 -3.056 -0.3278 -4.084 -4.1691 -2.3818 0.9057 -1.2222 -2.3284 -0.2632 -3.0888 1.8123 0.4914 1.2479 0.0637 0.8275 -0.4928 0.3575 0.453 -0.3326 0.0548 1.6437 -0.5806 0.8249 0.0337 1.3684 -0.8014 -0.3786 -1.7709 0.4338 1.1951 0.2835 2.4658 0.4455 0.6423 2.8246 1.913 -0.3027 -0.6217 -1.2584 -0.2599 -1.1131 -2.1713 -1.1728 -2.1286 -0.5065 -1.4101 0.2029 2.081 2.4481 -0.2627 0.9115 2.302 -1.6819 -0.9805 0.0457 -1.2527 -0.2167 0.4908 -2.606 -1.5785 -2.198 -0.7152 3.1918 0.3534 3.8169 2.2481 -1.2015 -1.3286 0.3441 -1.3227 0.4454 -1.1446 -2.8405 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB72D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17683197574951914367 11115154 58 18411134732446169047 11297010 23 16099095627070272020 11331351 85 17916044415723517593 11720765 8 18265593524885918025 11991303 11 17834965161486959332 12788726 201 18189331260707382690 131258 43 18200603600450645180 13540713 4 17608092297564312347 13757389 114 18124608478404798280 13782708 43 17704075054380341830 14068700 675 18131072649140611835 14114206 34 18187367584284343451 14415360 78 16468126497866182009 14508225 48 18410294722220158472 14556957 393 18261692397633045806 14790565 3 17324372809619797984 15198563 99 18339080389387424076 15264996 163 18189899726011105117 15876981 60 18337403642702613764 15979999 66 18338513148824684956 16087824 20 18191598450138398121 16988056 13 18191289675763757637 18365409 1 18120096074337370236 19311894 1 18266446613134279839 20775438 99 17478580848719759031 21583282 1 17914330436584766964 21859007 373 17179666569436153421 21927370 108 18337127703817915475 23536364 44 18334007277307768735 23559900 14 18045778150848693299 23929065 36 18192975055733077594 376196 1 17323220989305736409 4017518 198 16610246522307513066 4353968 344 18267586815631573238 4394409 98 17396154890270664020 508180 173 18187637029674719467 5969126 39 18341335505290634814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 744.81 14.52 8.31 2.25 12.66 17.79 -0.13 -25.52 -12.89 4.02 -0.63 -2.49 -1.01 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1602.724 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.6 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 37 35 48 42 24 21 9 8 40 46 36 29 22 7 18 41 12 10 44 50 17 47 28 11 4 32 39 6 3 43 30 38 15 5 45 19 34 2 49 27 26 33 31 25 20 14 16 23 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 0.37 10 -0.62 11 -0.73 12 0.41 13 -0.14 14 0.41 15 -0.14 17 0.19 18 0.31 19 -0.15 2 -0.34 20 0.28 24 0.4 26 -0.15 27 -0.15 28 0.54 3 -0.34 30 -0.15 31 -0.15 33 0.3 34 -0.15 35 -0.15 36 1.02 37 0.19 38 -0.15 39 -0.15 4 -0.34 45 0.15 5 -0.19 57 0.15 58 0.15 59 0.4 6 -0.5 60 0.15 61 0.15 62 0.37 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.68 8 -0.57 9 -0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 11 donor 1 7 acceptor 1 7 donor 1 8 acceptor 4 17 21 22 23 hydrophobe 5 9 12 13 14 15 rings 6 10 13 15 18 19 24 rings 6 25 26 27 29 30 31 rings 6 32 34 35 37 38 39 rings 39 2 1 1 0 0 0 0 1 2