4628160 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 16 16 8 8 8 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 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 18 18 18 18 19 19 19 21 21 22 22 22 23 23 24 24 25 25 26 26 27 13 15 17 16 22 16 20 15 17 36 17 20 41 9 10 28 29 11 30 31 12 32 33 13 14 13 34 35 15 16 19 20 37 38 21 39 40 23 24 42 43 44 25 45 26 46 27 47 27 48 49 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 3.3467 0.75 1.4619 3.0736 -1.4192 1.0518 -1.1478 7.047 5.6749 7.1749 4.5606 6.1237 4.7815 3.173 2.4022 2.6034 0.2432 -3.3806 -4.1661 -1.8836 -5.6622 0.8004 -6.3368 -6.3707 -7.7198 -7.7537 -8.4283 7.8374 7.1922 5.6469 5.5449 8.1778 7.0569 6.4179 6.0912 0.5336 -3.5988 -3.6679 -3.8762 -3.8927 -1.6993 -0.084 0.4823 1.4634 -5.7955 -5.8559 -8.2451 -8.3054 -9.5052 1.9808 3.1104 -1.8916 -2.9301 -0.481 0.7417 1.5382 -0.6248 -1.2856 0.676 -0.2889 1.7147 1.0713 -0.5784 0.5641 -1.8964 1.7442 0.6735 -0.4684 0.4963 -0.2871 -3.1451 0.383 -0.7903 0.55 -0.6233 0.0468 -1.3257 -0.4018 -1.7604 -2.0744 1.099 0.4478 2.1574 2.5213 -0.1114 0.7251 1.6339 -0.5745 -1.4232 2.2668 -2.9673 -3.5613 -3.8404 0.7812 -1.3126 1.0722 -1.0145 0.177 0.1938 -1.5608 -0.8635 0.4106 0.529 -0.1248 -0.6421 0.0737 0.279 0.88 0.1956 0.4577 0.3018 0.0299 0.0112 -0.1007 -0.7288 -0.2342 0.4134 -0.0521 0.3366 -1.0655 1.3572 -0.7545 1.2867 -0.825 0.1956 0.365 -0.9912 1.2676 -0.4705 0.7527 1.9472 -0.502 1.1988 0.0711 -1.3076 0.2108 1.4676 -0.0558 -1.09 -1.6829 -0.1052 -1.5884 2.2113 -1.5565 2.081 -1.6748 0.1406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00469EC000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18272086132954139488 10299344 5 18059856173245244123 10411042 1 17980765935976986454 10670039 82 14201387284602301407 11315181 36 17846780724815512729 11719270 70 18413386536159546478 12236239 1 17775004591967410615 12596602 18 17346602967469628027 12838862 33 18339344340554427939 13383668 254 17201894051694996552 13402501 40 18333168366904252010 13533116 47 18342740710856715345 1361 2 18411139125902794547 13685833 64 18259703401940452657 14117953 113 18408889537748905742 14170010 4 18335421287488474304 14251764 18 18201720669572339689 14394314 77 18202005409341549681 1454969 45 18408888455781078740 15183329 4 17967247599151983153 15419008 47 17167854275589711829 15461852 350 16558741318619401693 16120349 18 18341046410641098873 20642791 13 18261395481848446189 21267235 1 18409450250799766772 21298829 104 18271812311408469353 21315763 178 18202846556979006157 21521721 280 18343299310377557072 21623969 137 18409167701622283383 22224240 67 18273210919720465290 22956985 138 17608076578295323306 23559900 14 18262798609505105665 255183 451 17913781522627498638 3178227 256 18410009949273190456 394071 54 18410583877104751371 4073 2 18261959656094361635 4093350 32 17060341795348002238 4325135 7 18272367568848824351 4340502 62 18131350813077007500 5104073 3 18264767653766456696 5758199 1 18131069359137354898 58260988 647 16557646131828384790 6081469 158 16732978696578220066 99344 41 18342739611941283767 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.78 23.63 2.66 1.07 33.24 0.55 -0.07 1.04 6.51 -3.48 -1.1 0.9 -0.24 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1108.004 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 91 67 53 89 63 120 116 104 78 18 16 6 71 76 73 107 41 110 36 61 9 135 58 10 77 130 99 115 21 59 131 94 72 56 34 7 26 43 105 69 129 12 60 111 128 48 101 125 81 62 98 90 37 23 39 55 112 113 17 93 79 29 42 70 100 38 118 117 132 92 68 121 35 30 83 54 13 49 114 95 28 22 122 25 106 86 46 32 137 88 44 31 124 8 11 97 126 64 15 139 119 103 75 1 108 24 50 127 102 74 19 133 33 5 96 51 80 136 82 123 14 109 65 4 138 45 40 27 47 66 87 20 85 57 134 84 52 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.06 19 0.14 2 -0.38 20 0.57 21 -0.14 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.43 36 0.37 4 -0.57 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.49 7 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 13 14 15 rings 6 21 23 24 25 26 27 rings 6 8 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 11