11522157 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 8 8 8 7 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 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 19 19 20 21 21 9 13 18 37 22 7 10 25 6 7 9 8 12 11 10 14 23 24 15 13 16 17 26 27 19 18 28 20 29 21 30 31 32 33 20 22 34 35 22 36 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 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 -2.1974 5.8164 -6.0196 0.305 -0.0143 1.3266 -0.5959 2.2499 -1.0408 1.6968 -1.9445 1.969 -2.8028 3.6447 2.5313 -2.592 2.149 4.4672 -4.1377 3.9118 -3.9248 -4.798 -0.6535 -1.3448 -0.0462 2.9118 1.3369 4.1297 2.1059 -1.9975 2.5873 2.8175 1.1961 -4.7713 4.5406 -4.3987 6.2297 -1.9802 0.7106 0.7721 1.3352 -1.0721 -1.2879 0.2845 -0.1256 -2.1559 1.1688 0.4253 -2.6352 -0.7558 -0.2584 2.2915 1.7388 -3.3411 0.8647 -0.656 2.1391 1.8679 0.6697 -3.1485 -2.179 2.2815 -2.573 -3.254 -1.2302 3.2921 2.6445 -4.3318 -2.7914 -3.4846 -1.5263 3.0206 2.8427 1.5879 -0.3081 -0.2061 -0.0729 0.1495 0.283 0.2837 0.1384 0.116 0.5087 0.0837 0.0229 0.5039 -0.12 0.0107 -0.0281 -0.0087 -0.8176 -0.1082 -0.1744 -0.123 -0.0456 -0.0877 0.2648 1.5638 0.0966 1.0562 1.1525 0.0067 -0.0496 0.0198 -0.6562 -1.4883 -1.3382 -0.3043 -0.2126 -0.0481 -0.2802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AFD06D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689433784981423714 10616163 171 18338797926309895071 10693767 8 17987520321383436782 10967382 1 18410011009491646584 11370993 70 18410290354312225952 12107183 9 17621604908779730089 12236239 1 17988924444907602609 12403259 415 18199471154771063448 12592029 89 18408604755805535098 12644460 14 18187645760652266050 12730499 353 18409176510415734099 12788726 201 17417536796236669065 12838862 33 18337652183612206692 13140716 1 18336819909544981976 13464514 151 18409171000078272610 138480 1 17905889180311747250 14466204 15 18411129247831370560 14790565 3 18337397140001476684 15196674 1 18337672022023253881 15442244 35 18124032334506431489 15475509 8 16980141015618950742 15536298 74 18341049605911799851 1601671 61 18408884032022811724 18681886 176 18340200908085509032 19591789 44 18123751112779966299 200 152 17917712426328808993 20645477 70 18340205185160610319 21033648 144 17969492887120404572 21033648 29 17986096621466081464 21267235 1 18410301340648626107 21279426 13 18338801083622060780 21421861 104 17896591783249046882 221490 88 18337398145144877035 23227448 37 18411136986945271159 23366157 5 18114182973964976498 23402539 116 18341889735821927597 23558518 356 17682398401216989072 23559900 14 18342174445404767106 23566358 2 18339077060449970740 25 1 18408036325458045306 25147074 1 18339343224259135043 3004659 81 18261397729096835340 335352 9 18409448081667085806 34934 24 18412541011506614791 350125 39 18409448064218619721 3545911 37 18409167714475679413 3680242 22 18334572391919043258 38695281 34 18272934933802208238 4214541 1 18410574023933173117 4280585 95 17840316515014369142 4340502 62 16950567666763689459 474 4 17967255324975332580 495365 180 17703499000201469840 5104073 3 18335700572063143201 543358 83 18341053999568151408 58051976 378 18412262822248295061 59755656 215 18408888412514894628 6138700 20 18338521842519350414 633830 44 18340482387066686028 7364860 26 18340487768602945022 8272917 22 18412264999744044574 9709674 26 18410296899958994747 9981440 41 18264201590156931346 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.16 10.27 3.03 0.68 3.95 1.65 -0.01 -5.03 -0.93 -1.87 -0.22 -0.09 0.18 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.592 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.1 12 0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 18 0.08 19 -0.14 2 -0.53 20 -0.15 21 -0.14 22 0.54 25 0.4 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.6 5 -0.14 6 -0.17 7 0.1 8 0.03 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 17 hydrophobe 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 1 5 7 9 11 13 rings 6 11 13 16 19 21 22 rings 6 4 5 6 7 8 10 rings 6 8 10 14 15 18 20 rings 22 0 0 0 0 0 0 0 1 11