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1 1 1 2 1 2 1 1 1 1 7 8 9 12 40 1 1 8 1 10 7 41 2 1 11 4 21 22 46 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 -0.1276 -3.5288 -1.7235 -1.443 3.5196 -2.0153 1.0142 1.1548 -0.0716 2.158 -1.7028 2.343 -2.279 -2.4793 -2.4008 -0.268 -2.704 -2.1668 -1.7121 -1.9242 -2.0135 -2.8448 3.8358 4.4763 -1.9705 -2.1371 -4.0275 -2.0856 -1.6536 4.9638 -1.8662 -4.3745 -1.6282 -3.4056 6.2822 4.6902 7.3273 5.7351 7.0536 0.7373 1.4361 0.117 0.0066 2.0099 1.9601 -0.8134 3.0783 2.1996 2.764 0.3706 0.0491 -3.063 -1.394 -3.8164 -2.9503 -2.6457 2.9803 4.0733 4.4957 4.2194 5.4887 -0.9287 -2.4158 -2.553 -2.3201 -4.8008 -1.4644 -1.3446 -1.8414 -5.4015 -1.4192 -3.6758 -1.9214 6.5117 3.6676 8.3536 5.5221 7.8671 1.1416 1.5245 5.3083 1.7507 1.4846 -1.3037 1.9131 1.1695 1.2706 1.8554 3.1564 1.9314 -0.4269 1.0003 -1.1912 0.0823 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-1.9599 0.8162 -0.6836 2.0769 1.3332 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBB19200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.8942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11443803 9 17487901099676858473 11578080 2 17256537843160278909 11607047 141 14712607591011230027 12156800 1 16265123175723040885 12160290 23 17630353902726696632 12633046 712 18265615570562905596 14114207 22 17542509331700213789 14659021 117 18272078392858388056 14910302 57 18042956773720624422 15361156 5 17846499249290669880 15513586 35 17701828902210949832 17809404 112 18121759880485313176 18603816 31 18188213088274965258 20775530 9 18046916158353570810 3383291 50 18271537424458546947 376196 1 16766504819758039544 4394409 98 18044068225684797290 469060 322 17060620031423382678 484985 159 18408891745341340470 5080951 261 17967811652885522026 59444896 2 17768512903777104157 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 770.05 11.67 5.64 3.69 30.95 2.18 1.68 4.46 4.01 -5.26 -4.32 -5.22 -1.26 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1663.007 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423.1 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 5 11 26 7 16 10 17 4 6 20 28 12 19 32 29 8 24 15 30 2 25 22 13 31 18 23 27 3 14 21 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 5 -0.81 6 0.05 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 27 28 32 34 rings 6 18 20 26 29 31 33 rings 6 30 35 36 37 38 39 rings 39 3 3 0 0 0 0 0 1 1