69791278 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 10 10 10 12 13 14 14 14 15 16 16 17 17 19 20 20 20 21 22 22 23 23 24 24 25 26 26 26 27 27 27 18 26 19 27 9 12 9 13 11 15 8 31 32 11 18 9 11 28 12 13 16 17 20 15 18 22 23 19 29 21 30 21 33 34 35 36 24 37 25 38 25 39 40 41 42 43 44 45 46 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 6 9 11 28 3 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 2.6217 -6.2736 -1.4125 -0.9306 2.8348 0.613 1.6923 0.6616 -0.6458 -3.0026 1.8123 -2.5928 -2.1189 3.8371 3.8477 -4.2388 -3.4506 2.7232 -5.0766 -2.4346 -4.6817 4.9019 4.9462 5.9871 6.0089 1.4499 -7.0788 0.901 -4.5662 -3.1636 -0.0898 1.5031 -3.3424 -1.6224 -2.559 -5.2789 4.899 4.9876 6.8114 6.8522 1.518 0.5508 1.3821 -6.5857 -7.3824 -7.9933 -2.7352 -0.5317 0.0036 2.0039 1.2925 0.7551 -0.8214 1.1866 1.0578 0.8095 0.5009 -0.1181 1.8521 -0.6809 0.6975 0.6724 -1.1757 -1.3851 -0.3939 2.9057 -1.319 -1.2923 1.4359 -0.5304 0.8352 -3.3745 -1.6504 2.2587 1.384 -1.9128 1.3063 0.9744 3.451 3.638 2.4639 -2.1749 -2.3587 2.5066 -0.999 1.4373 -4.4376 -2.974 -3.2894 -2.5982 -1.5966 -1.6035 -0.167 -1.2884 1.2907 0.0365 0.5231 3.0699 0.7054 1.6514 0.9458 -0.3135 0.9058 0.6581 -0.5779 -0.4001 -0.1309 -0.9685 0.9496 0.048 -0.6573 -1.5904 0.3029 -1.0845 -0.5643 -1.5059 -1.2455 0.3247 -0.9178 1.6852 -1.722 1.6974 3.5623 3.5168 -1.313 -1.6585 -2.5843 0.5986 -1.2955 -0.3728 -2.0347 -1.5711 0.0751 -0.1559 1.4145 -1.1591 0.1332 -1.518 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428EE2E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.3819 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.816 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18409730659891332755 10498660 4 17676482822285066901 10928967 22 16629950037006637686 11545043 162 13973688295586395779 12553582 1 16558459808159105308 12596602 18 15985103046042970931 12670546 177 18187646868933357732 12788726 201 17967522455442152945 13402501 40 18411421751951878475 13533116 47 17274250790504816075 1361 2 18261675994858016988 13673619 4 18060136557369197185 13690498 29 17989204833189269133 13911987 19 18265635319614160852 14251764 30 16989128655613659911 14420673 8 11671794749515072148 14617045 38 18411983581145461479 14840074 17 18272370893285523871 14931854 50 18342182141659439214 15082195 135 17968106330439051428 15188451 53 13254502176986644253 15324884 4 17829614207566842617 15475509 8 18335417946937744269 15537594 2 18060413634083145343 16110190 28 10303801073891542586 16994733 274 13984926408956583165 1813 80 15841557375046942240 19784866 140 17704077270128974024 20715895 44 10953728985591563951 21298829 104 14056990603932308263 21344244 181 17489037032474382590 21403212 168 10519715458135161159 21857420 4 16758011599424351590 21859007 373 12822748081179383843 221357 26 18412826889014643028 22393880 68 18264213513455376558 22950370 63 16773804688182080848 23516275 137 17416434063104547855 235170 7 18187080620402686612 23522609 53 17344098344169389161 23559900 14 18261671584000385189 2838139 119 12324232910490681319 2871803 45 18411700984754752426 312425 54 11455886949492345652 312425 83 17680144079956853444 3472631 163 16153430575094037582 351380 3 16989127556128360183 404807 78 17896888857621784379 4098825 35 18116432544542636781 439807 62 18411417285306976271 46194498 28 18261669384687083565 463206 1 18270395117892541431 465052 167 16917068914529985677 474 4 11386363712834534155 497634 4 18272660017272102693 54039377 194 17275114895070128870 58260988 587 15337975638257060434 6669772 16 17844237639935353544 7970288 3 16774080656820944654 8509985 295 9511462234117361298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519 14.92 2.64 1.65 4.62 0.8 0.8 4.16 -9.34 0.02 -0.51 -0.1 -0.48 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1150.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 40 30 29 41 4 33 20 25 11 22 2 35 6 23 27 14 12 38 24 34 18 5 39 16 21 17 3 37 9 31 13 7 19 15 28 10 26 8 32 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 11 0.48 12 0.31 13 0.17 15 0.31 16 -0.15 17 -0.15 18 0.39 19 0.08 2 -0.36 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 29 0.15 3 -0.62 30 0.15 31 0.36 32 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 6 -0.99 7 -0.62 8 0.56 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 3 3 4 9 cation 3 5 7 11 cation 6 10 12 16 17 19 21 rings 6 14 15 22 23 24 25 rings 6 3 4 9 10 12 13 rings 6 5 7 11 14 15 18 rings 27 1 0 1 0 0 0 0 1 1