60194007 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 9 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 21 21 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 33 34 34 35 35 36 36 37 38 38 38 33 20 69 22 32 38 9 14 19 15 16 22 13 18 26 9 10 11 12 39 40 13 17 16 43 44 15 41 42 14 20 45 47 48 46 49 18 25 29 30 50 51 52 53 22 23 24 54 27 55 56 28 57 58 31 59 60 61 62 28 63 64 65 66 32 67 33 34 32 68 35 36 70 37 71 37 72 73 74 75 76 1 1 1 2 1 1 1 1 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 14 5 20 13 45 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 -0.9199 1.6315 -3.1107 6.7325 0.1446 -1.7945 3.7097 0.3807 -0.2682 1.8684 -0.2504 0.1066 2.3681 1.5924 -0.5791 -1.6723 2.9736 4.1087 -0.7152 1.9904 -4.1689 -2.9863 -5.1354 -4.9583 3.1332 4.5933 -6.2254 -6.3847 5.3821 -2.0115 4.4004 5.5079 -2.0414 -3.1839 -3.2437 -4.3864 -4.4162 7.828 -1.3556 -0.0039 1.0264 -0.5507 -0.2484 0.3668 1.8379 -2.3777 0.0716 -0.8101 -1.965 -0.2442 -0.897 3.0682 1.4959 -3.8738 -4.68 -5.5804 -4.9403 -4.5488 2.2887 5.266 4.0298 5.1612 -7.1557 -5.8994 -6.8873 -6.9732 6.2097 4.5116 1.8811 -3.1758 -3.2666 -5.299 -5.3522 8.7212 8.0125 7.7002 -4.0306 -4.3408 4.0475 2.6131 -2.1136 2.383 -1.1039 0.4191 -0.8709 0.1462 0.687 1.6125 -1.143 -2.3986 2.8008 1.2405 1.0076 0.1959 -3.2345 -2.9763 2.6022 3.0842 3.7538 1.5682 2.3958 -2.2419 3.6066 2.1017 0.7032 -3.2188 2.9173 2.0814 -3.6244 -2.7974 -3.6086 -2.7815 -3.1872 1.7043 -0.7489 -0.93 1.9565 1.2874 -0.2207 1.4126 -3.1296 0.4674 3.2744 3.563 1.5636 -4.1883 -3.2827 -2.9172 -2.4632 2.1941 4.7489 3.6188 0.5836 1.442 3.0722 -2.2593 -3.1737 -2.1325 4.1 4.033 1.8062 1.718 0.0084 3.9889 -4.6943 -2.4792 -3.9241 -2.4521 -3.1742 2.2966 1.2016 0.996 1.9068 -1.9934 -1.0279 0.8616 -0.4397 -0.0728 -0.0897 -0.4795 -1.1244 -0.2941 0.9185 -1.4434 -0.3374 -0.608 -0.7686 0.8362 0.0043 0.1182 -0.8041 -1.976 0.5154 -0.2683 0.7968 -0.2954 0.2018 0.0543 -0.2552 -0.374 0.4042 -0.0385 0.4887 0.5864 1.2956 -0.6659 2.0026 0.0411 1.3753 0.9487 -1.0968 -2.189 -1.9308 -2.2614 1.535 1.4667 0.1738 0.5162 -0.0273 -1.5202 1.8407 -0.5337 -1.886 -2.1554 -2.8071 1.4835 0.7816 1.7912 0.184 -1.305 0.1335 -0.8071 0.1042 0.9824 0.0404 -1.2108 -1.2995 0.4681 0.4694 0.635 -2.864 -1.705 3.0415 -0.4469 1.926 1.1736 -0.0069 1.7745 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CD700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.5224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411979166198558506 10074138 170 18190156023119049592 10675989 125 17908144274787387481 10985338 1 17546691913225290749 1100329 8 18120933897807737658 11513181 2 18131633361801435175 12788726 201 18263632034316955306 13140716 1 18339919317381889046 13383665 225 18188506786686519412 13540713 4 18272382962285965654 1361 2 18337954463811419369 14028597 1 17532355638297021546 140371 6 18117847822039531127 14294032 229 18269280239304368236 14955137 171 17543352009100947762 15001296 14 18194678156479321973 15324884 4 17901421959246518403 15400415 2 18193277391150608293 15439362 3 18197782093956521064 15484559 13 17548411510307773407 16112460 7 18410003308932010389 16114785 44 17843942961463842196 16993438 75 18339640152659629971 20587220 17 17197452974697384257 20642791 13 18409448111463234223 21033648 144 18335972091459265796 21133410 38 18130515124870121219 21133410 90 17130992135304728603 21197605 99 18341895173836008911 23516275 137 17130722587225261303 23559900 14 17691682290829148749 23845131 108 18337105666250859829 350125 39 18052817237823957088 4073 2 18409447007672437336 4403749 210 18270673307404049504 5080951 261 17823396335978118617 5104073 3 18264189444849131336 5171179 24 17414135121887466201 5776283 40 18123769564144632670 6009941 240 17387114567626436779 6036956 94 18048316940372439749 653340 110 18339641243064169897 9777508 108 18410572881450494185 9896288 288 18336824316514113954 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 742.2 14.33 6.96 1.39 9.27 2.78 -0.02 -14.31 -4.16 -7.99 -0.32 -0.3 1.32 3.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1618.843 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 1 69 32 70 48 5 57 47 35 44 28 39 66 24 60 12 53 45 71 6 34 59 63 52 38 49 26 46 67 64 19 65 17 22 18 68 41 4 3 37 13 30 7 9 56 29 61 55 43 27 21 25 54 51 11 23 50 62 42 15 16 14 33 10 40 36 8 58 20 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 -0.15 19 0.41 2 -0.68 20 0.28 21 0.06 22 0.57 25 -0.15 26 0.26 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 0.08 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.36 5 -0.81 59 0.15 6 -0.66 67 0.15 68 0.15 69 0.4 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 5 21 23 24 27 28 rings 5 7 10 13 17 18 rings 6 17 18 25 29 31 32 rings 6 30 33 34 35 36 37 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 38 1 1 0 0 0 0 0 1 1