60432607 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 8 8 8 8 8 8 7 7 7 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 3 -1 5 -1 10 1 11 1 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 16 17 19 19 20 20 21 22 22 23 24 25 25 26 26 27 27 28 15 18 10 10 11 11 12 15 17 16 17 18 22 36 21 24 13 29 30 18 31 32 15 16 19 20 33 21 34 23 35 23 24 25 37 26 27 38 28 39 28 40 41 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 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 0.4017 -3.224 5.1837 4.1299 -0.3083 -2.3574 -0.2032 0.9572 -2.4082 4.2938 -1.5244 -1.2836 -2.6483 1.6191 0.5556 1.7747 0.0402 -2.8061 2.45 2.7787 3.4457 -2.4053 3.6101 -1.9754 -2.8428 -1.983 -2.8504 -2.4205 -1.135 -1.2469 -2.8582 -3.4277 -0.6268 2.3086 2.9189 -2.0758 4.3755 -3.1914 -1.6508 -3.1907 -2.4263 -1.7232 -1.265 2.0357 1.4916 1.0342 1.1422 -2.6406 -2.0319 -0.4615 1.3926 1.3012 -3.4526 -2.8276 -1.0507 -1.8281 -1.1854 -2.6951 -1.4371 -0.1989 -0.4504 0.5259 0.9416 0.4009 1.8026 1.4596 3.1815 2.8387 3.6997 -3.5923 -4.4407 -2.7837 -3.4647 -3.3721 -0.1119 -0.5369 -0.7827 0.951 0.8679 3.8654 3.2436 4.7735 2.0992 2.069 0.4228 2.2701 -2.2014 -2.9818 0.0394 -1.9447 0.0187 1.0301 -2.0592 0.5773 0.3237 0.2091 0.8861 -1.1771 -1.321 0.9289 0.9444 -1.8172 0.291 0.204 -1.0873 -0.8057 1.4229 -0.5964 1.6323 0.6227 1.6538 0.1036 -0.7522 0.7588 -1.8773 2.0187 -2.8921 -0.8868 -1.6289 2.2562 -1.3738 2.581 0.7857 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039A20DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5763 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.092 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17687503098465163045 11578080 2 18126034696306392292 11595378 159 18042121110919142450 12156800 1 16116635384232257401 12173636 292 18339364037681032137 12633257 1 17974006141717769874 12655364 131 17178215987418096802 128993 33 18051423863784254261 13965767 371 17825678746171038713 14081887 123 18409732906011392275 14114207 22 16035171811647322876 14932701 244 13324579692158281570 151778 21 17615996316877340049 17980427 23 17624425564090386591 18981168 100 18198342853618584915 20600515 1 18043537324787829543 23419403 2 17184158070039580063 238 59 17983844589296406631 25019877 29 16196793256420597966 35225 105 18045469097586294480 445580 44 17605258765519649584 469060 322 17531539779389371553 495365 180 17466503404766890677 5252454 2 18046085764579882572 57527585 21 18060128881798851077 6287921 2 18127439879791233893 9925002 15 16978999108496252703 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.11 7.02 4.34 2.31 5.9 0.42 0.82 -5.74 -2.34 -2.94 -0.84 -0.09 -0.43 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1123.86 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 55 35 14 89 24 91 67 70 82 28 37 66 99 11 102 78 13 27 64 53 56 8 101 104 44 77 10 86 2 96 5 3 47 29 57 48 6 23 68 46 20 62 65 21 12 76 93 18 33 88 85 80 63 16 32 103 36 84 43 30 4 95 72 38 60 73 83 54 15 42 50 92 40 9 59 39 52 19 61 79 22 58 71 94 98 7 31 87 26 81 45 69 74 97 17 90 25 51 49 34 75 41 100 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.91 11 0.91 12 0.3 13 0.06 14 0.09 15 0.54 16 0.18 17 0.45 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 0.13 22 0.12 23 -0.15 24 0.13 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.52 33 0.06 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 5 -0.52 6 -0.52 7 -0.42 8 -0.63 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 9 donor 6 14 16 19 20 21 23 rings 6 22 24 25 26 27 28 rings 6 7 8 14 15 16 17 rings 28 0 0 0 0 0 0 0 1 3