3233623 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 9 9 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 11 12 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 24 24 25 26 27 27 28 29 29 29 23 23 23 10 15 30 10 13 11 13 19 28 26 27 10 11 16 17 13 14 18 20 23 19 31 32 21 33 22 34 24 35 26 25 36 22 37 38 25 39 40 41 28 29 42 43 44 45 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 40 41 42 43 44 45 3.7445 1.7422 3.3167 -1.7093 0.5459 2.2873 -4.3713 -5.5162 0.001 -0.345 1.371 2.8122 1.8252 3.417 -2.1424 -0.9482 1.756 3.1753 -3.635 4.3715 -0.5356 0.818 3.0611 4.1298 4.728 -4.1826 -6.2672 -5.7048 -7.7449 -2.3698 -1.8674 -1.6571 -2.0126 2.8095 2.7197 4.851 -1.2651 1.1488 4.4076 5.4713 -3.5859 -6.3018 -8.1356 -8.2236 -8.0218 -1.8727 -1.329 0.1707 0.4383 -0.1744 1.4904 -0.892 -1.2925 2.1565 0.8149 2.454 -0.7975 0.2288 -1.4621 -0.9148 3.1722 3.7861 -1.1365 -1.0077 -2.4523 4.4948 4.8018 -1.1319 -2.1267 -2.7845 -1.2033 -1.1776 -0.9809 -1.272 1.1418 -1.3111 -1.5562 2.9753 4.0528 -0.6344 -2.9781 5.2821 5.8317 -2.3854 -3.5554 -1.2948 -0.8879 -2.114 -0.3494 -1.4267 -2.6441 -2.0125 -2.0357 0.2149 0.4879 0.4359 1.3023 -1.2266 0.153 0.2879 0.2367 0.7631 0.5505 -0.3101 0.3435 -0.0553 0.1066 2.0716 0.1874 -0.0778 -0.182 -0.1009 -1.7244 2.304 1.2292 -1.0531 -0.1134 1.1287 -0.2676 0.5284 1.3292 -0.403 -0.1381 0.1661 2.9223 -0.8987 -0.3462 -0.1995 3.3215 1.4104 -1.9526 2.0284 0.3125 0.0753 -1.3156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031575700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.6637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18336820901276122058 10622 236 17389091253410295442 10673678 19 17316776673966908029 10721379 63 18337117889749195141 10815517 723 18056492643076448881 11991303 11 17537438414697124509 12107183 9 18341056225411289737 12160290 23 17905906776734594376 12363563 72 18409445856288743346 12422481 6 17632286831462260231 12553582 1 18338245885583942331 12633046 712 17750256793134834523 12788726 201 18189912932570985298 13140716 1 18266733597879616896 14068700 675 17896592904557634434 15042514 8 18120933902134048361 15324884 4 17342072838330234912 15420108 30 17483938742895102272 15664445 248 18338807839522019892 1813 80 18343306950649382195 18222031 100 18272093790205633723 1979834 28 17418095420905049287 20369508 70 18261386780117792363 20832881 197 18187078443424044835 2132832 1 18041000575521241988 21344244 78 18059568127142878633 21478907 32 18336821975197378529 22033318 11 18126317228024835321 23559900 14 17987807448351933047 25222932 49 18191588768411843178 3004659 81 17988368160764510687 3103668 31 18044649794749000765 3380486 145 17200195241768162152 34797466 226 15430039877112454519 376196 1 17541652159745296657 463206 1 18260260858958445747 57527585 103 15329029654712091078 9658208 31 17552362068302956136 9841814 1 18409167744155114643 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.08 13.2 4.97 1.72 26.81 8.71 0.62 -16.1 -0.23 -3.77 -0.31 -2.19 -1.47 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1222.877 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 74 69 67 42 71 10 13 44 32 3 73 12 20 70 46 56 54 18 2 30 65 40 47 60 19 58 43 68 41 29 51 36 37 4 55 15 6 50 49 59 21 45 9 26 31 33 5 38 35 34 63 22 17 23 16 25 52 14 53 24 72 11 39 8 28 61 66 7 57 64 62 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.34 10 0.41 11 0.31 13 0.62 14 -0.14 15 0.51 16 -0.15 17 -0.15 18 -0.15 19 0.17 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 1.16 24 -0.15 25 -0.15 26 0.16 27 0.17 28 0.16 29 0.14 3 -0.34 30 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.62 7 -0.62 8 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 donor 1 7 acceptor 1 8 acceptor 3 4 5 10 cation 3 5 6 13 cation 6 12 14 18 20 24 25 rings 6 5 6 9 10 11 13 rings 6 7 8 19 26 27 28 rings 6 9 11 16 17 21 22 rings 29 0 0 0 0 0 0 0 1 3