44565097 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 9 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 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 8 9 12 14 19 48 28 29 6 7 10 31 8 32 33 9 34 35 36 37 38 39 11 40 41 13 15 42 43 44 14 45 16 17 46 17 18 47 19 20 21 22 23 24 25 28 49 29 50 26 51 27 52 30 53 30 54 55 56 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 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 46 47 48 49 50 51 52 53 54 55 56 -6.4777 7.1528 -0.5996 -4.3891 4.9084 6.3697 4.8166 7.2708 5.7688 4.0317 2.5831 8.0576 1.763 0.4223 2.0798 -0.1094 0.7364 -1.4843 -1.7558 -2.4709 -2.9812 -2.2897 -3.6099 -3.6125 -3.5314 -4.7937 -4.7125 -3.2694 -4.5305 -5.3436 4.5714 6.4546 6.7211 5.0546 3.8013 7.0176 8.3065 5.7028 5.441 4.3509 4.1486 9.096 7.8236 8.0073 2.1408 2.7268 0.362 -0.5024 -1.4178 -3.7878 -3.1961 -3.0561 -5.2845 -5.1416 -3.1762 -5.4344 -3.4607 -1.1595 -1.2314 3.6183 0.2301 0.5905 -1.2273 0.2564 -1.5007 0.4717 0.6258 -1.4744 -0.5051 -0.3178 1.8914 0.938 2.0636 0.7457 -0.5983 1.7212 -1.3399 2.492 1.8979 -1.3216 -2.0743 -2.0379 -2.7906 3.4183 2.8509 -2.7724 0.8745 1.6599 0.0471 -1.906 -1.4679 0.9072 0.4802 -2.5664 -0.937 1.386 -0.3324 -1.267 -0.8999 -2.5409 -1.4947 2.7646 3.0581 -2.2255 2.3823 1.327 -0.7622 -2.0976 -2.0253 -3.3619 4.0433 3.0291 0.4568 0.9106 -0.6849 0.9084 -0.3648 -0.6533 0.0996 0.5374 1.2656 -1.5905 -1.2152 2.016 -1.1668 -0.8121 -0.9203 -0.5115 -0.567 -0.1997 -0.3152 0.1766 -0.1152 1.3196 -0.6011 1.1286 -1.1658 1.3219 -0.9726 1.6392 -0.1957 0.2713 0.4599 -0.881 -1.5405 -0.73 0.4306 1.3849 0.2539 1.517 2.1491 -2.1088 -2.3286 1.7344 2.9195 2.2625 -1.4029 -0.9587 -0.342 -0.8418 1.9564 -1.5068 1.963 -2.1436 2.2905 -1.7904 2.5212 -0.7689 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8026900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17560529412974052094 10319688 45 18058161915985004911 10319926 262 18272643542104272016 11456790 92 18266193897697213355 11545043 162 18272929423532785936 11809386 21 18334296482972001687 12107698 1 18338800120979764776 12596602 18 18410570683313449360 12616971 3 17313114016773261412 12760667 363 18336267954792539399 12788726 201 18339090388271774335 13073987 5 18336264634999019644 13140716 1 18123482582813957391 13165053 103 18270386210136073823 13533116 47 18188209939630939244 13540713 4 17702123386010214334 13540713 5 18189633755159523252 13583140 156 17274814736442250518 14068700 675 18338516464597518007 14118638 360 18189625002633222532 14347332 77 18337676411791144957 14844126 61 18341892996271745875 15021287 119 16877952602813526004 15183329 4 14924208456983395134 1577012 14 18041002822211169948 16114785 44 15051466951327430705 16990366 60 17905888429125513531 18603816 31 16226054379050058769 19301679 30 18340221747145944999 19841028 212 17604138295042605874 20642791 105 18412548708610398093 21033648 29 17131834227460969412 21236236 1 18409169908955807749 21424621 283 17557998234048724537 21585481 151 18265612092821810642 21639891 77 18202002136022848849 21703447 108 18267018551748142968 22182313 1 17630632070783591165 23081809 10 17894919529622397404 23522609 53 17896911814617354468 23559900 14 17386848507107483839 23569943 247 17314773111343069442 23929065 36 18272641347133507457 25147074 1 18189351184997566788 2747138 104 18267594670350836234 283562 15 18337964471380267311 350125 39 18269570471155036205 3504750 166 18412821387009030606 3663271 9 18335137592925957240 397830 11 17988636433259647624 4409770 3 18412826889911169301 44389302 135 18117827804827890314 5080951 261 18338497673772837052 5104073 3 18409448090378813864 58083652 198 18196942287155079427 5969126 39 18130500925233234199 6691757 9 18270964523361280241 9555976 147 18271528594227085656 9981440 41 17916024556185039551 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.17 18.58 3.95 1.51 32.47 0.94 0.36 -10.59 7.68 -9.59 1.17 0.96 -0.02 -2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1317.527 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.4 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 16 18 15 17 7 12 13 19 9 10 5 6 20 3 14 4 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.19 10 0.14 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.05 19 -0.2 2 -0.81 20 0.05 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.16 3 0.03 30 0.19 4 -0.62 45 0.15 46 0.15 47 0.15 48 0.27 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 5 3 14 16 18 19 rings 6 11 13 14 15 16 17 rings 6 2 5 6 7 8 9 rings 6 21 24 25 26 27 30 rings 6 4 20 22 23 28 29 rings 30 0 0 0 0 0 0 0 1 2