60193974 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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 16 16 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 26 26 27 27 29 29 30 31 31 31 25 29 17 23 52 28 31 10 11 21 12 14 17 15 22 46 25 30 10 11 12 13 32 33 34 35 36 37 15 18 15 23 38 17 19 20 39 22 24 20 41 42 40 43 25 44 45 26 47 48 27 49 28 50 28 51 30 53 54 55 56 57 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 6 23 15 38 2 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 5.1614 -3.0698 -4.4623 1.9214 1.7055 -2.5946 -1.7399 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-0.4136 -0.2322 1.0091 -0.7821 -1.6469 -0.7841 1.8118 1.7391 1.3414 2.3246 -0.3035 -0.1576 -2.6634 -1.973 -2.1234 -2.5377 -1.638 -0.0773 0.0431 2.6724 2.131 0.0816 -0.3978 -0.3673 2.4295 -0.4898 1.9336 -0.9716 0.1465 -1.6442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CB600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.893 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17547858451917605330 10369192 42 17271973706487964978 10411042 1 18409449180715093858 10940486 97 18272653411770052965 1100329 8 18336838502321041963 11477941 20 18341062813727513854 11488393 25 18120936371845842323 12788726 201 17972050141219408226 13009979 54 18060140959779293243 13140716 1 18337404785111348715 133893 2 18265908032276858347 13540713 4 17752198655451248675 13540713 5 18129675226450358731 13757389 114 18053672364804996141 138480 1 18337397136038377016 14068700 675 18131056161199408599 14508225 48 18411127026758128959 14790565 3 17040640484019731432 15021287 119 18340218418841190027 15198563 99 18267581317149210070 15439362 3 18120649390926299293 15684970 41 18122097335918911194 15961568 22 18410571817274316970 16087824 20 18049722920056571501 16992727 255 17754156606059383917 17686467 74 18342170082272473994 17980427 23 18272374165496838423 21033650 10 17685528380716142086 2132832 1 18272649073779588419 21344244 246 18195236952371680342 21796203 349 17831345745075302601 21927370 108 18409738334882521883 23559900 14 18264761228458835107 23929065 36 18048573960248062994 25147074 1 18130517426450469715 255183 313 17839472094067052081 3380486 145 18194412095322896947 4280585 95 18339066121263739110 46194498 28 18048004628058142983 57527293 21 18058170523220869098 57527452 28 16055726843001347807 6669772 16 17691412231769262750 6700243 42 17842866351298372350 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.28 10.64 7.51 1.44 7.71 15.08 -0.16 -15.18 -1.63 3.41 -2.94 -1.33 -0.78 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1312.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 18 22 11 19 26 14 35 33 39 32 31 23 10 27 37 6 17 16 30 25 24 7 12 5 8 36 3 13 38 21 2 9 4 34 28 20 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 17 0.63 19 -0.2 2 -0.57 20 -0.2 21 0.45 22 -0.15 23 0.28 24 -0.15 25 0.2 26 -0.15 27 -0.15 28 0.08 29 -0.11 3 -0.68 30 0.08 31 0.28 39 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 46 0.27 49 0.15 5 -0.69 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 25 29 30 rings 5 7 13 15 18 22 rings 6 18 22 24 26 27 28 rings 6 6 9 12 13 14 15 rings 31 1 1 0 0 0 0 0 1 1