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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 -3.3226 2.0156 -0.9564 4.4888 -1.9995 1.3766 0.4806 -3.7106 -4.2134 -5.2801 4.9391 6.1759 -0.4776 -1.1781 0.0351 -2.6839 -1.3618 1.2951 1.7748 3.9855 3.1242 3.1375 -2.7046 -0.7653 -3.3787 -0.8254 0.9571 -0.3066 3.9405 -3.4872 -1.6132 -3.4808 -2.9433 -3.9134 4.0694 4.5607 -4.1196 -4.5521 -4.6552 4.8203 5.3114 5.4412 0.3854 -0.7225 -2.8522 4.8498 2.6943 3.0057 3.6489 -0.9332 -1.3917 -4.5247 -1.1883 -3.0603 -3.8378 5.1898 3.5958 4.4688 -2.4059 0.6815 0.6683 -4.9654 5.7902 -3.1741 -3.7878 -5.259 4.4435 6.5291 -0.4447 -0.1091 1.1853 -1.4153 -2.4987 -2.4811 -3.4562 -4.7334 4.1346 5.357 0.6436 3.0853 -0.8751 0.4972 -1.2973 0.3382 -1.9047 -0.8849 -1.2922 -0.3276 0.5911 -0.8782 -1.6337 -2.0935 1.6828 -3.148 -2.0838 -2.4831 1.2563 -2.5801 -4.0968 2.302 -3.8119 2.2941 0.6413 2.4811 3.537 3.5289 4.1505 1.2525 3.0923 2.4782 -0.7693 1.128 -0.1822 0.2031 1.392 -0.1038 -1.737 -3.1004 0.6804 -2.3577 -5.0564 1.8238 1.8334 -1.0679 -0.3176 2.9681 -3.0415 -3.0188 -4.3521 4.0027 4.0467 -5.5262 3.5665 5.6386 -0.1932 3.9229 -1.1163 0.514 -1.5935 1.2012 1.3499 4.69 -1.2304 -3.0736 2.6001 0.3438 -3.4522 -2.9713 -0.4282 -0.3563 0.9438 -0.0985 -1.1069 1.3851 2.6365 1.9779 1.1014 3.1227 -1.4033 1.7615 0.0232 -1.4808 3.4543 3.0178 0.0089 -2.0713 -2.1334 1.2676 -2.4297 -1.1095 -1.2354 0.2516 1.3797 -0.9975 0.247 -2.2396 -0.7524 -1.998 -1.102 0.4166 0.8523 2.3945 1.721 3.8881 3.5733 3.6572 -2.301 -2.3098 -2.4182 2.149 -2.0904 0.6246 -1.4307 1.2187 2.0468 5.1065 -1.5589 -1.8837 -0.5507 -3.2459 3.265 1.275 -3.4375 -2.6254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DF7200000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.7637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.584 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 18193575569607787883 10842051 180 17749961093426841033 11049842 53 17985532377994384182 11093857 51 17698718108584291901 11115154 58 17836071644332655455 11505856 67 18336830883292132493 11763715 3 17763703918858510619 12788726 201 18195507389567373959 13617811 41 18200293542434886167 13782708 43 16342855615396603911 14395042 70 17266977267584586665 15198563 99 18056476386492514301 15297060 5 17630594635980878145 15448158 71 18041832901339545548 15968369 153 17833573548939002080 16991981 162 18272097135816755177 19309040 13 18116455737872262548 19311894 1 18271812345157141796 19319366 153 17968095279240590456 21033650 10 18339083817098347136 21458453 9 14779563282595622825 21756936 100 18114194068028856920 21772528 278 17605865644514924556 22122407 14 17169814588551808101 23559900 14 17266366987354617949 24180151 214 17606385799356283715 27425 322 18115035103770804775 3178227 256 17242462607971078920 50150288 127 18335702788683317147 5223283 242 13901617469181887129 550186 7 18192739875813510323 57527295 17 18337960086619240652 57527306 92 18049747375394315643 57527585 21 18117281565283252982 6058803 2 18190717830632405194 6523845 18 17774732965535437001 6608658 132 18265608956513833757 6700243 42 17629761429352257926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 793.91 11.83 6.61 4.08 9.68 2.62 1.92 15.82 -6.47 -10.47 -1.75 2.99 -3.3 -7.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1788.776 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 411.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 7 41 20 17 47 4 11 52 15 9 28 6 25 10 12 51 36 2 40 44 23 35 27 43 49 26 16 31 32 42 18 3 29 24 22 13 48 37 8 1 39 14 34 46 50 45 5 38 30 21 33 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 0.29 14 0.28 15 -0.14 16 0.42 17 -0.14 18 0.08 19 -0.14 2 -0.36 20 0.28 21 0.42 22 0.14 23 0.08 24 0.08 25 -0.14 26 0.08 27 0.08 28 -0.15 29 -0.14 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.68 40 0.08 41 -0.15 42 0.08 5 -0.53 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.15 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.53 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 16 17 23 rings 6 15 18 19 24 27 28 rings 6 17 23 26 30 31 33 rings 6 2 18 19 20 21 22 rings 6 25 32 34 37 38 39 rings 6 29 35 36 40 41 42 rings 42 5 5 0 0 0 0 0 1 986