28780 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 13 20 36 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 37 38 39 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 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 0.1415 -4.0409 -4.3435 -0.0017 1.8792 -1.8217 -2.206 3.6952 2.7006 0.4614 4.6775 -0.6964 -1.3798 0.6778 1.7334 -0.5973 5.6936 1.814 0.6684 -3.596 -5.4593 3.1532 4.2519 3.2278 2.0528 4.1406 5.2058 2.1787 2.6402 -1.489 5.1983 6.385 6.2804 2.7903 0.7573 -1.7598 -5.6671 -5.9544 -5.8348 2.1466 2.2186 -0.0457 -0.0871 1.0386 -1.4078 0.9218 2.4779 2.1967 -1.4005 1.3247 -2.1848 -0.1747 1.1395 -1.9893 -3.5877 1.6573 -3.3863 -4.1755 0.9238 2.3938 2.6732 3.3904 2.01 3.0682 0.4171 1.1038 0.1611 -1.398 -4.2072 1.8534 0.8206 2.5408 -3.861 -5.2579 1.8341 3.4666 1.968 1.9336 0.2219 0.1793 0.1562 -0.1263 -0.8832 -0.0368 0.0326 -0.031 -1.1523 -0.0611 0.1865 -0.0417 -0.0431 -0.2194 0.0307 -0.0032 1.268 0.0737 0.0471 0.125 0.277 0.9025 -0.2763 -2.094 -1.2975 0.4803 -0.7481 -1.2927 0.0719 0.0034 2.2244 1.4086 0.9969 0.1334 0.0826 0.0191 0.3114 -0.6008 1.1959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000706C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.7067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17401206668968170447 10493431 412 18411133666982958952 1100329 8 18338518538972347726 11582403 64 17703495671396236540 12107183 9 18335409206652864960 12422481 6 17968926501414633576 12788726 201 17541954521200156062 13052359 8 18193556889877054786 13140716 1 18336547122886554595 138480 1 17905610999453126678 13955234 65 18193286195774575339 14178342 30 17761198218127198960 14466204 15 18411134753394290696 14790565 3 18410577305320030688 14866123 147 18266174127171360994 15042514 8 17831867119640322355 15420108 30 18338785762962421862 15664445 248 17625272913434116991 15927050 60 18413109480725575086 17913733 40 18269293338674585881 18785283 64 18189065213337302413 19591789 44 18337963397036991727 20554085 129 18058993051916752728 212916 134 18270669974340356456 21304253 13 17547572582819644081 21524375 3 18115306799212431661 23419403 2 17534610530428994398 23558518 356 17757269658416792800 23559900 14 18122062005543749435 23728640 28 18193273229199977114 2748010 2 18264513786786900207 3071541 12 18265903462442263167 3084891 72 18341334474039528304 3091708 16 8974266115541056058 5104073 3 18262813844028379305 532947 4 18340493266256003670 5385378 56 18339367344737414985 58807428 26 18408318900262745698 7064713 232 18267564953904106120 7226269 152 18059860601367888352 7364860 26 18265901254575735495 77188 2 17545322977702929975 79837 15 18264211476939511843 81228 2 17262159636922133539 84936 182 18272091543832470593 9862522 239 17969198136484177892 9981440 41 18409169935068418907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.64 9.02 5.04 0.78 0.39 5.26 -0.01 -12.21 2.48 -0.64 0.06 -0.7 -0.32 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 825.796 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 57 47 16 26 64 46 56 20 48 51 44 11 59 39 65 63 31 22 3 34 32 38 21 58 53 17 35 66 19 43 50 4 62 52 28 8 54 61 14 37 42 30 40 60 45 41 36 55 49 23 6 12 18 2 13 7 9 15 24 5 29 33 27 10 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.15 12 0.23 13 0.25 14 0.64 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.78 21 0.28 28 0.37 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.37 4 0.29 5 -0.73 6 -0.57 7 -0.49 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 17 hydrophobe 1 3 acceptor 1 5 donor 1 7 donor 5 4 6 10 12 13 rings 6 10 12 15 16 18 19 rings 21 0 0 0 0 0 0 0 1 6