57396101 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 16 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 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 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 22 24 24 24 25 25 26 26 27 27 28 28 28 29 30 31 31 31 17 22 14 23 53 23 10 12 13 8 14 41 21 22 9 10 32 11 33 34 35 36 12 37 38 39 40 15 16 17 18 42 19 43 21 20 23 20 44 45 24 25 46 47 48 26 27 29 49 30 50 29 30 31 51 52 54 55 56 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 8 6 9 10 32 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 1.6372 0.2614 -1.7576 -3.2172 -3.3727 -0.8255 3.8619 -2.1552 -2.4348 -3.2094 -2.6036 -3.6583 -3.8521 0.2837 -3.1455 -5.0366 1.5828 -3.6233 -5.5142 -4.8077 2.855 3.3362 -2.8869 3.2257 4.0789 3.4215 5.4535 5.5133 4.1386 6.1708 6.2801 -2.1991 -1.6291 -3.3551 -2.9224 -4.1752 -2.8825 -1.6435 -3.6479 -4.6524 -0.7019 -2.2156 -5.6209 -6.4384 -5.1973 2.7151 4.3033 2.9634 2.3603 5.9874 3.6167 7.241 -1.2683 6.2925 7.3135 5.835 0.6871 4.1509 -2.9027 -4.6271 0.9132 2.294 1.7706 2.8616 3.6145 1.7805 2.6543 1.5877 -0.3837 2.9994 -1.2597 -0.8001 2.2847 -2.5523 -2.0928 -2.9688 2.6909 0.6773 -3.4655 4.0034 -0.5063 -1.73 -0.4266 -2.7937 -2.8736 -1.5702 -4.0168 3.5821 4.3246 4.2011 1.2116 2.2529 3.215 2.1683 0.8755 2.0503 1.3613 -0.9189 -0.1396 -2.416 -3.9714 4.1723 4.0611 4.8131 -1.8661 0.5163 -3.8225 -1.4949 -3.5264 -4.1333 -3.9612 -4.9135 -0.0394 1.1011 1.9489 1.6981 -0.678 0.2366 0.7085 0.2401 -1.0616 0.4995 -2.2358 -1.9483 -0.462 0.6742 0.362 -1.0697 0.5818 0.5781 -0.8537 -0.0298 0.9257 0.2021 1.4378 1.4945 -0.161 -0.2894 -0.3838 -0.8631 -0.6404 -0.7349 -1.2381 1.0665 -1.282 -0.9473 1.3921 0.7213 -3.1352 -2.4504 -2.7828 -1.9102 -0.1474 0.8103 -1.7041 -1.3239 0.1265 2.4478 1.6801 0.8063 -0.1045 -0.2934 -0.7336 -0.9083 2.5267 -2.3263 -0.8794 -0.7938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BCB8500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.8925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17842567245428156665 10462674 369 17827953876685718174 11285246 1 17895201029503807202 11315621 136 18410572890710666628 11374522 301 17902817458425322538 11374522 58 17975159805169622483 11409948 41 17769353253327430335 117089 54 18341899601478143470 12202916 173 17396959719173990347 12645989 146 18272370892616266958 13402501 40 18120363513608201209 1361 87 18411134710422590084 14251757 5 18262805051391553530 14279260 333 17979350859942830222 14659021 117 18337388240976536616 14866123 147 18341900633019140385 14910302 57 18261663840068797277 14931854 50 18189325793425102359 15351339 4 18044932364224908122 15927050 60 18122051011181761445 15968369 26 18266718334040690944 17492 89 18343577447595135060 17627616 140 17828199887721723235 17909252 39 18340493373777749368 19246450 95 17555195562019785825 19301676 85 17982165613650813871 19311894 1 18196653990730812803 19315958 150 18268429208767380329 19611394 137 18341321216430015090 20775530 9 18334574667972160585 21133410 32 16953133978659460210 21196832 93 18411428289551233126 22393880 68 18261380105728142524 23379529 103 18409451422450216720 23428019 142 18118964689772614006 23466295 7 18335713732138420977 23559900 14 18341320120142942904 23572383 38 18192139619647360035 25025965 108 17126176007407427878 2835447 4 15764373956584160708 395649 100 18195534684760105150 404807 14 18413112788425340787 4073 2 18413103936328841368 437795 96 18122339340114237362 4394409 98 17106471603194715724 4461854 278 16823630466275523570 4573279 150 17826831232827992779 463206 1 18196942071900188872 474144 1 17317024854525529523 484989 97 18341620339522341732 49967989 163 18193578683412475766 508706 21 18260265235381867983 5365585 94 18411139125554024165 54324442 115 18410297986369897530 613672 6 18046049726089232289 6376802 90 18191846977825336308 6431902 208 18200868470856572638 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.26 14.62 6.86 1.57 12 0.42 0.14 15.4 5.01 -0.41 -2.08 -1.14 0 5.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.602 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 54 73 46 26 69 52 39 80 62 75 53 28 41 59 66 43 7 23 47 38 32 63 16 12 65 49 48 51 72 60 14 4 21 71 2 25 17 24 36 42 8 84 31 55 81 76 82 77 5 83 79 67 45 44 68 20 78 64 11 56 37 70 15 57 19 33 34 61 29 40 3 58 18 9 50 13 35 10 30 22 85 74 6 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 0.37 12 0.37 13 0.1 14 0.71 15 -0.15 16 -0.15 17 -0.05 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.05 22 0.33 23 0.63 24 0.18 25 0.05 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.65 30 -0.15 31 0.14 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.5 6 -0.73 7 -0.57 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 3 3 4 23 anion 5 1 7 17 21 22 rings 6 13 15 16 18 19 20 rings 6 25 26 27 28 29 30 rings 6 5 8 9 10 11 12 rings 31 1 1 0 0 0 0 0 1 2