39042 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 17 8 8 8 8 7 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 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 19 20 20 21 21 22 22 23 23 24 24 25 7 11 18 43 18 19 10 19 40 12 13 18 9 10 26 27 14 15 28 29 16 17 30 31 32 33 34 35 16 36 17 37 38 39 20 21 22 23 41 24 42 25 44 25 45 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 4.9343 -3.8398 -5.4111 -5.9944 3.9862 2.1081 -3.924 0.6406 -0.5435 1.5932 -2.7535 -3.9911 -2.7006 -1.7126 -0.4821 -2.8201 -1.5896 -5.2077 3.2803 3.6916 5.03 2.7228 5.4169 3.1096 4.4567 1.1885 0.3062 1.0743 2.428 -4.7706 -4.2377 -3.0432 -2.8027 -1.771 -2.5753 -1.7742 0.4193 -3.7312 -1.5348 1.6057 5.7904 1.6623 -6.2425 6.4703 2.3499 -4.3123 0.023 -2.9116 -1.4486 2.2639 1.685 -1.0596 3.4178 2.5206 3.0181 0.8455 -0.4728 -1.9492 2.8039 1.3977 1.9644 0.5581 -1.8005 1.4142 -0.0122 -0.3137 -0.9898 -1.6527 -2.3289 -2.6604 3.4349 4.4505 3.0468 3.726 0.2936 -1.2521 -0.0366 -2.8828 -1.4874 -2.227 3.6774 1.1685 2.2117 -0.2983 0.9449 0.4585 -0.7753 -3.3715 -1.8964 -3.1037 0.1083 0.6388 -0.6908 0.9333 0.4175 -0.8145 -0.2884 0.1558 0.2841 -0.9778 0.5217 -1.6953 -0.0886 -0.422 1.1092 -0.3029 1.2283 0.0622 -0.1194 -0.063 0.0812 -0.1554 0.1352 -0.1014 0.0438 1.1075 -0.0064 -1.9425 -1.0237 -1.773 -2.4262 -2.0257 -0.6545 -0.4362 0.9642 -1.0657 1.6716 -0.8396 1.8938 -1.2921 0.1486 -0.2344 -0.4472 0.2472 -0.1664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000988200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.2229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.742 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16772126721822038057 10622 236 18262229998468432954 10693767 8 18197483229559367695 11069576 57 18262524809312868804 11135926 11 18193553595764239980 11455722 242 18195820570895504910 11552529 35 17981605966827630736 12107183 9 18270415893066233537 12166972 35 17894917334187623678 12422481 6 17988098690247707659 13989917 61 18120380014847101275 14429380 30 18335705997034761338 1454969 45 18335704988308114956 14866123 147 18196374719827309553 15163728 17 13479403917193329137 15352361 1 18410293588454248320 15475509 35 17843120561595496211 17492 89 18410573951076887210 17974551 9 14975490568376727300 19141452 34 18123194506567763464 20567600 247 18126844026758294935 20645477 70 18115587208847894609 20775438 99 17977930608140505971 20775530 9 18342172241775223406 21133410 171 17392994575212420307 21344244 181 17684626759068486653 22393880 68 17895746301319031488 23559900 14 18266449924365076944 23569914 152 17979036494358794231 3246872 21 18410851049603885710 345986 75 17775013418162433265 3680242 22 18341065094059786971 44062 13 18263643961631046349 46194498 28 17460028694128098469 463206 1 18268149949165242299 5104073 3 18202562843860552928 56633871 153 18196383519702927137 6431902 208 18410288086701726406 6433294 58 18267305515650333506 7970288 3 18410855468739838546 88748 71 18409171004293806749 9709674 26 18260838089740799312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.9 13.46 4.88 0.99 0.06 0.48 -0.09 15 -0.11 -2.3 -0.42 0.84 -0.13 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1025.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 98 16 109 133 38 103 111 18 127 37 78 77 24 122 97 58 11 106 115 87 80 13 53 36 82 46 34 120 123 116 23 114 10 35 75 107 96 6 93 90 40 79 85 68 39 131 45 31 108 70 86 104 5 43 128 47 19 8 4 20 65 29 71 25 49 44 66 119 72 33 88 63 129 59 9 15 110 42 94 130 124 84 57 48 91 118 17 32 21 121 61 74 14 99 60 126 132 67 28 51 73 95 26 117 2 92 134 56 69 101 105 50 55 76 3 100 81 64 30 135 7 62 12 112 22 102 125 54 41 89 27 83 113 136 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.3 11 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.66 19 0.54 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.5 44 0.15 45 0.15 5 -0.57 6 -0.73 7 0.34 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 4 18 anion 3 7 12 13 hydrophobe 6 20 21 22 23 24 25 rings 6 9 11 14 15 16 17 rings 25 0 0 0 0 0 0 0 1 2