5493160 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 9 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 13 5 7 24 6 10 11 8 35 7 25 26 27 28 9 12 13 14 29 30 31 32 33 34 15 36 17 18 37 16 38 20 21 19 39 19 40 41 22 42 23 43 24 44 24 45 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 8 5 9 12 15 36 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 40 41 42 43 44 45 1.3 2.3741 -7.3391 4.9077 0.9939 4.3629 2.8434 0.2723 1.0636 4.4815 6.3702 -1.0647 1.5386 1.3071 -1.9989 -3.3248 2.2839 2.0523 2.5408 -3.8849 -4.2113 -5.2047 -5.5355 -6.1285 4.7389 4.6717 2.4534 2.4794 3.4197 5.0063 4.6859 6.6957 6.8196 6.7751 0.542 -1.4311 0.9329 -1.594 2.6643 2.2527 3.1212 -3.2924 -3.7897 -5.6342 -6.2048 -1.0989 0.9227 0.2298 1.735 1.0026 2.219 2.2416 -0.1356 -1.3827 2.589 1.6732 -0.2378 -1.7986 -2.1009 0.863 0.7059 -2.9752 -3.2776 -3.7147 -0.6169 1.8569 -0.7908 1.7175 0.3734 3.2195 1.5389 2.9555 2.5612 2.4602 2.3053 3.6499 1.0115 2.6604 1.2531 1.9079 -1.2424 -1.7702 1.8571 -3.3153 -3.8532 -4.6307 -1.518 2.8426 -1.7712 2.5683 -2.0957 0.6012 -0.3304 -0.3588 0.5706 0.9009 0.8553 0.3409 0.2532 -1.4701 -0.3013 0.2009 -0.9766 1.4092 0.2598 0.1135 -1.0533 1.3324 0.1012 -0.1155 0.1836 -0.2638 0.0395 -0.1965 1.1494 1.7049 0.1203 1.8411 -1.7015 -2.3906 -1.285 0.5091 -0.1431 -1.2287 0.6122 0.029 2.3742 0.431 -2.012 2.2314 0.0414 -0.1785 0.3554 -0.4347 0.0899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053D1A800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.3245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18261108633946848132 11488393 25 17773900656571501254 12107183 9 17694504746189285865 12597179 24 18187650240546197202 12730499 353 18411707599115028267 13257819 37 18119545459919633220 13533116 47 18342450414628829043 13631057 29 18198340861476641043 14118638 360 18342737400186217505 14461889 52 17968106364956915379 15664445 248 17983586199685321438 15961568 22 18113899360000023245 17844677 252 18268994181591946993 17980427 23 16661489682584006463 18335252 98 18335144233198740835 20197701 30 18271242850021006408 20369508 70 18264485075310367115 20567600 254 18336266825157741604 20567600 347 18411141359480402038 20645477 70 18342172216358970971 21344244 246 18130235865769741630 21403212 168 18261104180703330936 23366157 5 18261111807858496994 23559900 14 18057317293549225523 239999 70 18270398282977671659 3298306 158 18341617066071200128 3411729 13 18408600349227098442 38695281 34 18202003252571485246 4073 2 18261116283868722795 5104073 3 18339929208823278953 59755656 215 18413110571393703180 6025842 7 18341609296169698839 6138700 20 18341900667542045014 67856867 119 18338793420968030699 9841814 1 18118679920403136994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.93 14.58 3.95 1.2 17.24 2.71 -0.24 -10.82 -2.16 -6.84 0.19 -1.31 0.34 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 973.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 17 36 66 42 4 41 57 31 11 48 3 47 58 29 37 10 49 24 6 34 18 43 21 39 65 32 61 35 60 16 9 62 33 51 27 40 30 1 8 55 45 46 63 53 44 28 2 67 7 68 23 22 15 19 64 54 20 38 14 56 69 13 26 59 25 12 52 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.19 10 0.27 11 0.27 12 -0.15 13 0.19 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.26 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 0.54 3 -0.57 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.52 6 0.27 7 0.28 8 0.07 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 cation 6 16 20 21 22 23 24 rings 6 9 13 14 17 18 19 rings 24 0 0 0 1 1 0 0 1 1