16800367 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 14 14 14 15 15 15 16 16 17 18 18 19 19 21 21 22 23 23 24 24 25 25 26 10 20 7 8 9 10 11 33 16 20 42 13 17 10 27 28 14 29 30 15 31 32 12 18 13 19 20 34 35 36 37 38 39 17 23 24 22 41 21 40 22 43 44 25 45 26 46 26 47 48 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 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 42 43 44 45 46 47 48 -3.779 0.579 -0.8219 -1.7204 2.43 0.8676 -1.7354 0.024 -1.5622 -2.5542 -2.0891 -1.1278 0.3161 0.8539 -0.619 3.012 2.2246 -3.4417 -1.5194 1.1121 -2.8721 -3.8331 4.3601 2.8089 4.9308 4.1564 -2.4196 -1.2155 -0.5644 0.7538 -2.2776 -2.1338 -0.7221 1.3549 0.2603 1.6342 0.205 -0.209 -1.1675 -0.7832 -4.2491 3.0097 -3.1768 -4.8859 4.9703 2.2165 5.9785 4.6011 1.4469 -3.4342 3.0152 0.3365 -2.1239 -0.6868 2.6146 4.1278 3.3881 1.4217 -0.9318 -1.9071 -1.6395 3.7417 3.8082 -1.0859 -0.3892 -1.2161 -3.1664 -2.4875 -3.4504 -2.4754 -0.7703 0.6412 0.2587 0.9637 3.423 2.2777 5.0268 4.3921 4.1971 2.5354 0.4923 2.7776 3.7023 4.4933 3.0976 4.8115 3.8398 -3.9349 -0.5217 -2.6442 -4.4302 -2.698 -1.3172 1.2022 0.5111 1.7662 -0.7025 -1.463 -0.173 -0.4571 -1.0648 0.7658 -1.2335 -0.6114 1.0346 -0.7712 0.0006 0.2669 0.0773 -1.824 2.149 -0.3332 0.5831 0.1889 0.7215 -0.902 0.9098 0.6436 -0.5151 1.3264 0.2314 1.1519 -1.5197 -2.1369 -0.8343 0.1602 0.8388 1.418 -0.5742 -1.6821 -2.7423 -1.9894 2.2756 1.9976 3.0975 0.9428 0.0086 -1.7167 1.266 0.7915 -1.2287 2.0451 0.097 1.7333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01005A6F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.6367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18120652436538387651 10165383 225 17327769204694772356 10498660 4 18263073344970935253 1100329 8 18335708260640482793 12035759 4 14880613469477260303 12403259 226 18343019987026746850 12422481 6 17619316124976746936 128993 33 17474948723124592180 13140716 1 18410855511720777057 13402501 40 18341324548126968481 138480 1 15886578699258565941 140371 6 18410582794699113525 14123250 116 17769090151028080273 14363568 33 17761507184582676136 14466204 15 17182488500182233426 14713325 29 18339934710159634058 19311894 1 16327095877460210191 19591789 44 16751007731681846309 20465049 17 16758329873780729421 20510252 161 18409165472413021851 20905425 154 17902804289938736141 21033648 29 18059564854172103002 23536364 44 17484827934675458334 23557571 272 18410299116088013302 23558518 356 17695339283508414473 238 59 16676384367057777701 23845131 108 17760661261310494337 3524813 1 18201431532326396578 469060 322 18260843587040339425 57091435 65 17614282594850772452 6287921 2 17478607275109173042 81228 2 18263660501650200235 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.41 7.08 6 1.47 3.66 5.61 0.14 -4.31 1.23 -2.08 -0.62 0.4 1.07 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.301 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 80 78 40 94 92 84 57 41 71 89 17 58 47 51 18 104 48 30 31 82 101 44 75 5 97 43 85 22 83 20 26 90 16 99 4 79 98 11 63 77 87 66 72 54 28 69 61 70 102 42 91 3 55 56 27 6 21 68 53 25 10 59 24 37 46 93 14 74 33 13 19 50 86 96 45 60 49 32 2 39 76 88 73 81 64 52 67 103 8 36 23 100 38 34 62 15 35 65 95 9 29 12 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.57 10 0.57 11 0.12 12 0.09 13 0.36 16 0.12 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 0.63 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 33 0.37 4 -0.55 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.63 7 0.33 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 1 6 acceptor 6 11 12 18 19 21 22 rings 6 16 17 23 24 25 26 rings 6 5 6 13 16 17 20 rings 26 0 0 0 0 0 0 0 1 8