24747532 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 16 9 8 8 8 8 7 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 2 5 5 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 24 25 25 25 26 26 26 27 27 27 28 28 28 3 4 7 11 22 23 57 23 8 9 10 13 29 12 30 31 11 17 18 14 32 33 23 34 35 15 36 37 16 38 39 19 40 41 22 42 24 43 20 44 45 21 46 47 25 48 49 24 50 26 51 52 27 53 54 28 55 56 58 59 60 2 2 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 13 10 29 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 2.5741 7.1656 1.4764 3.0764 0.95 2.5088 2.3325 3.5364 1.7592 4.3564 3.9404 0.3781 3.0536 -0.6161 -2.0074 -2.9927 5.4605 4.5487 -4.3954 -5.4 -6.7981 6.1024 2.1836 5.6468 -7.8429 -9.223 -10.2055 -11.5688 4.1375 2.4299 1.6749 0.4358 -0.0023 2.4922 3.8877 -0.6784 -0.2706 -2.3781 -1.9447 -2.6059 -3.0603 5.8303 4.1976 -4.7625 -4.3349 -5.0661 -5.4391 -7.128 -6.7475 6.1598 -7.4888 -7.9274 -9.6057 -9.1338 -9.8146 -10.3172 0.355 -12.2555 -11.4953 -12.003 1.1976 -2.3053 0.5276 2.4916 -1.413 -2.3002 1.1565 0.5745 2.3632 -0.1262 0.1174 2.66 -0.3793 1.5192 1.8762 0.7246 -0.9426 -0.4312 1.016 -0.1059 0.2711 -1.5118 -1.4715 -1.26 -0.8245 -0.4783 -1.6341 -1.3116 1.3849 3.2161 2.2081 2.8841 3.5698 0.1757 -0.8568 1.3062 0.6021 2.775 2.1098 -0.1803 0.5037 -1.1451 -0.225 1.9458 1.1925 -1.0267 -0.3096 1.1902 0.4953 -1.712 -1.7538 -1.0204 0.4229 -0.2488 -2.5405 -1.8517 -2.1109 -2.1502 -1.1226 -0.4265 -1.1741 -0.5271 -1.8373 -1.5864 2.3363 0.935 0.5395 1.2452 1.1727 0.1867 -1.1231 0.5985 2.3331 0.8366 0.3066 0.5182 0.3925 -2.2357 -0.0224 0.2541 -0.2438 -0.7142 1.7718 -2.0182 -0.013 -0.5762 -0.382 -0.9731 1.6747 1.0207 2.2538 -0.4723 1.0799 3.0945 2.8596 1.9109 0.3471 0.814 -0.7631 0.0331 1.5908 1.3923 -3.2401 0.4298 -1.1035 -0.2387 1.3307 0.2561 -1.3168 -2.8625 -0.4767 1.063 -0.0825 -1.645 -0.8588 0.6865 1.9883 -0.8216 -2.0488 -0.4972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01799E0C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.0053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.729 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10666366 153 18413384325264115877 10693767 8 18043250133510426098 11408170 132 17531514422862837893 11409948 41 16951119553188195314 11534866 41 15770060532223686031 11607047 141 8358272415057858932 11607047 74 18200314459026571348 11828532 37 18270124633821621455 12592606 108 18343864416736675097 12633257 1 13758059771776028300 13668630 136 18343581837774125161 14216079 64 18131353016722245541 15183329 4 17530684295583324205 15274700 259 16443353113617965652 17492 54 17096389288591479928 2026 5 18201720618544753975 20721686 124 14345789431711245432 23378982 100 15195019237254305483 23523766 6 12470285330591664472 3004659 81 18186518800305602593 3711267 37 12035718775494978967 404807 78 17750246948901552195 439807 62 18413392051429869615 58260988 587 17130976724566626744 59682541 52 16588023502444661937 6438161 24 18343301483694156157 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.34 28.36 2.46 1.96 108.99 0.72 -0.24 -23.62 8.85 -1.81 -0.02 -3.72 -0.44 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1084.027 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 70 50 53 31 58 20 83 40 76 65 59 37 33 51 38 64 85 36 44 15 5 19 55 6 45 16 79 71 60 24 47 84 4 29 56 74 86 21 32 3 49 67 26 46 25 34 81 77 17 9 75 27 69 39 73 68 23 48 42 41 54 80 43 63 12 61 18 28 22 82 10 30 14 2 62 57 13 8 11 52 7 78 87 72 66 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 1.45 10 -0.14 11 -0.01 13 0.06 17 -0.15 18 -0.15 2 -0.19 22 0.19 23 0.66 24 -0.15 3 -0.65 4 -0.65 42 0.15 43 0.15 5 -0.65 50 0.15 57 0.5 6 -0.57 7 -0.85 8 0.5 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 23 anion 5 1 7 8 10 11 rings 6 10 11 17 18 22 24 rings 28 1 1 0 0 0 0 0 1 1