1280844 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 16 16 8 8 8 7 7 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 19 19 20 20 21 21 22 22 23 23 24 11 16 18 8 12 17 36 17 16 18 35 18 19 37 9 13 14 10 25 26 11 15 12 27 28 29 30 31 32 33 34 16 17 20 21 22 38 23 39 24 40 24 41 42 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -0.2926 3.2756 -3.7234 -2.7859 -1.4501 0.7375 2.4318 -4.5959 -3.8546 -2.4676 -1.8749 -2.5423 -5.1376 -5.7779 -1.5933 -0.3755 -1.9047 2.0683 3.7241 3.924 4.7526 5.1948 6.0232 6.2443 -3.7667 -4.4295 -2.8194 -1.8902 -4.3514 -5.5765 -5.9035 -5.431 -6.4903 -6.3095 0.5656 -2.9861 1.6851 3.1126 4.6145 5.3665 6.8335 7.2319 0.7093 -2.4649 2.4052 -2.4357 -3.5813 -1.6825 -0.078 1.2547 0.0108 -0.0731 1.0252 2.3419 1.0221 1.587 -1.1979 -0.9102 -2.4944 -1.331 0.4598 1.2961 0.1355 1.8257 0.6652 1.5103 0.0943 -0.8951 2.502 3.1649 0.721 1.9427 0.2391 1.8206 0.7576 2.4776 -2.683 -3.3271 0.4498 1.5471 -0.3931 2.4851 0.4466 1.9289 1.0628 0.8368 -0.0988 -1.662 -0.2233 0.7027 0.116 -0.051 -0.6054 -0.0582 0.5266 0.7203 1.3686 -0.9721 -0.0721 0.5072 -0.6195 0.531 -0.1133 -1.197 0.7531 -1.4218 0.5285 -0.5591 -1.6968 -0.3822 1.7674 0.4112 2.0683 1.7699 1.3784 -1.9854 -1.0316 -0.6171 0.7653 -2.0194 -0.3305 -1.8743 1.6894 -2.2675 1.2181 -0.7296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00138B4C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.9265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.97 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17763742496249819335 12236239 1 18260544537479088744 12390115 104 18201450172632206203 12596602 18 17022905652972523744 12616971 3 17894622678520283384 12788726 201 17703513177324278273 12839892 36 11314303936452430585 13383661 66 14259636235827482853 13911987 19 18341322302756333029 14739800 52 18200013115540926688 14767858 380 18341877607619936349 14790565 3 18128542570212443241 15342168 16 17822017522943140238 16087824 20 18341046403248591639 17492 54 18341883079308238933 19319366 153 18334008363533666034 19427546 20 18338514273979950935 20157964 124 18114461158648254000 20511986 3 18261660554693044012 20642791 239 18271246113795680304 20871999 31 18201713002881740519 21033648 29 15936975107402904013 21033650 10 16486705657755179762 21781055 127 17202209495251169922 22393880 68 18271245032075441184 22620623 9 17488733609882271607 22950370 63 10303548208171505808 23198884 109 17060346205699107801 23227448 37 18410577322372831885 235170 7 17203062880089294316 23557571 272 18059299880327815702 23559900 14 17916866790730226358 249057 3 18340487751966804086 25147074 1 18335967719277451778 3004659 81 18269552746172905322 3472631 163 18410015455083660668 34797466 226 16199855250242968753 350125 39 18339924913703001443 394222 165 18117272554378582923 397830 11 17458924673195916961 4340502 62 17023192587226538609 474 4 18040435482257879242 5104073 3 17823145527574200361 59755656 215 18270970042768217478 6034566 193 17532674514191628836 633830 44 17967535692678883394 7237137 82 18271520992097794823 7288768 16 17603589650897026314 7808743 9 18411418423050900698 9981440 41 18261393407864507226 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.04 14.11 3.1 1.22 9.14 2.11 0.15 -10.02 1.9 -1.07 0.53 -0.12 -0.07 -2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 998.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 18 16 24 6 2 13 21 17 10 23 5 15 8 7 22 3 19 14 4 12 11 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.12 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.56 35 0.37 36 0.5 37 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.49 7 -0.55 8 0.28 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 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 acceptor 1 6 donor 1 7 donor 3 4 5 17 anion 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 6 19 20 21 22 23 24 rings 6 3 8 9 10 11 12 rings 24 0 0 0 0 0 0 0 1 7