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2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 14 10 15 16 20 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 -2.5891 -5.8787 -5.9196 -7.4534 -3.9636 -6.0432 -4.4975 6.6935 -0.5181 7.5288 4.7938 3.1488 -0.4823 7.1486 8.3847 5.8929 8.8645 9.5253 6.5559 6.9145 5.1321 3.4617 2.535 1.2011 0.8399 1.8425 0.2125 -2.6008 -1.1298 -0.4372 -1.2339 -0.0843 -3.6007 -2.6334 -3.0171 -1.3836 -0.1443 -1.0308 -3.7334 -4.3768 -1.6803 -4.6421 -5.2855 -5.4182 -6.1143 -4.7842 8.5865 8.2929 5.5905 6.114 8.8174 9.4187 10.3757 9.8739 6.7829 6.6077 7.7866 6.0467 4.4523 5.0402 6.5498 2.8137 1.6313 -1.9536 -0.5252 -1.7169 0.4233 -3.5627 -2.5798 -1.8073 -2.8793 -4.0695 -2.416 -1.8982 0.9082 -0.3866 -0.7396 -1.2598 -3.1166 -4.3019 -6.1261 4.037 -1.9731 0.1851 -0.8195 1.7727 1.9491 2.9388 -1.0466 -2.2511 0.9833 0.0015 -1.6869 -1.5612 -0.2508 -1.1649 -0.9525 0.8047 -0.2064 1.4307 0.139 1.3692 -0.393 0.5802 0.201 -1.1211 -2.018 1.2016 -2.6569 -2.1399 1.9489 -1.4342 1.4121 -1.556 -3.9297 -3.1248 2.9066 1.7519 2.37 -0.4269 -1.6842 3.1172 0.5738 -0.6835 0.4457 -0.82 1.7813 -1.7582 -1.8633 -1.7747 -1.4044 0.3921 1.7475 -0.7059 0.271 2.4623 0.8162 0.6477 0.7956 1.7177 2.0509 -0.7919 1.6094 -3.067 -0.6189 -1.2304 -2.3538 0.8536 -4.4884 -3.8016 -4.5993 -2.3526 -3.4343 -3.9852 3.499 1.9613 0.7315 2.4253 2.5367 -0.3101 -2.5539 1.2263 1.6412 2.7864 2.9971 1.828 -3.0555 -2.4655 -1.2994 2.6294 -2.1567 -0.2957 -0.3282 -0.4646 0.063 0.4231 0.331 -0.1427 -0.8743 0.0403 -1.2889 1.8986 -0.734 -0.2287 0.1088 0.2111 -0.0241 -0.3558 0.5634 -1.0127 -1.0847 -0.4191 1.3491 1.91 -0.6349 -0.1331 -2.4367 -0.0551 -1.872 2.2739 -1.4433 0.517 1.2914 -1.0994 0.8606 0.0525 2.0927 -1.9634 1.2277 -0.5107 0.5175 -1.1188 -1.8902 -0.9073 -0.4329 0.9638 -1.582 -2.1978 2.3254 2.0209 -1.522 0.1206 3.5567 0.3119 -0.5418 1.2749 2.1573 1.6373 2.6929 -0.3083 0.9437 -0.4045 -3.2021 -2.4657 -2.7575 -0.8066 -2.0888 -2.1839 -2.499 3.3223 -2.3299 1.1594 0.3208 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F51E2600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 171.1977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.911 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411417303066853791 10290309 65 18339364063345925887 10462385 53 16702021950892785396 11135926 11 18059858354973203494 12082328 90 17240479208973871658 12104220 1 17846502521296035664 12788726 201 17916858011225410841 13692115 27 17984413315717986887 13811026 1 18040716948143456302 13911987 19 18271233938259162959 14028597 1 18040713654220500442 14040222 275 16486977345520209768 14068700 675 18271240642582110668 14294032 229 18201451237910969216 14856354 85 18131069376443922719 15183329 4 17604414289667179718 15274700 242 18339083674905452259 15276724 80 18130791140173083462 15328829 1 18260825991308075736 20766409 102 18196659712493375364 21223535 225 16988847155004406281 21792961 116 18334855000376807179 504579 68 18260842518780100468 6009941 240 17386001746173916543 7226269 152 18342172276024321926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 864.08 22.37 3.66 2.46 45.47 0.37 0.38 -0.89 3.6 -5.19 -0.48 -4.01 0.55 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1884.158 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 474.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 33 24 21 26 4 12 30 28 13 9 17 5 15 11 3 32 25 2 20 14 29 19 7 16 31 22 23 18 10 27 6 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 16 0.37 17 0.27 19 0.27 2 -0.34 20 0.28 21 0.37 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.15 33 -0.14 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.4 62 0.15 63 0.15 67 0.15 7 -0.34 74 0.15 78 0.15 79 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 15 17 18 rings 6 10 11 14 16 19 21 rings 6 12 22 23 24 25 26 rings 6 27 30 32 36 38 41 rings 6 33 39 40 42 43 44 rings 46 1 0 1 0 0 0 0 1 1