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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 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 20 2 24 22 57 2 1 25 2 27 32 62 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 79 80 81 82 83 84 85 86 3.1543 -0.2589 -2.6176 4.3985 0.3526 -9.9059 -9.5295 3.2489 3.2733 2.8783 -4.26 1.7858 -6.83 -6.3343 -5.6363 -5.3614 -4.6755 -7.7438 3.8762 -0.4863 2.707 -1.8645 -2.9411 0.5864 1.0927 2.1453 1.7632 3.3343 4.7533 4.7473 -9.1307 1.1291 2.8991 2.0689 3.2124 2.7851 2.2086 0.0668 2.2256 0.0838 4.026 1.1632 5.2435 3.1544 3.2121 -7.3867 -7.1748 -5.8272 -5.0971 -5.988 -4.9834 -5.8701 -3.8259 -5.1677 -7.8451 -7.3347 -0.5029 3.0675 2.1325 -1.9778 -2.0023 1.6249 2.7136 2.7258 5.1341 5.6189 4.1829 5.0695 5.6625 4.2439 3.215 1.7678 3.7751 -0.7796 -10.8198 -0.7426 1.1083 5.8245 4.9367 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1.0727 4.3624 2.4187 2.5292 -0.0026 -1.1217 -0.0667 1.8041 1.9144 -2.2368 -2.1022 0.7461 -0.3206 2.4112 1.8101 -1.9427 -2.1565 -0.8495 0.7058 -0.5369 0.4088 1.3175 1.5558 -1.2329 0.4465 0.0799 -1.6216 0.0259 -0.4145 -3.536 -2.3453 -4.9607 -0.7244 1.5613 0.0868 1.39 4.0466 5.4022 4.2998 3.2807 2.5056 2.4198 1.6773 3.2066 3.0999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096AB4800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.0303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.13 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18201727236714823557 10305334 12 17621859304399056936 11399939 17 17098330089106526426 11456790 92 18262530187260730699 15439362 3 17557430074421317972 3552219 110 18042113277357964474 376196 1 17055272178775756996 4112364 45 14907886181130788619 57527293 21 17059190593810347006 6086070 43 18199207207809237991 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 865.16 17.76 6.16 4.54 69.76 7.42 0.96 -7.05 -9.05 -11.82 -4.88 -9.62 0.74 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1816.984 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 486.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 22 16 15 18 23 31 29 8 27 24 19 9 28 13 17 21 10 26 20 7 2 30 6 25 4 14 5 11 3 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.06 23 0.57 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings 45 2 2 0 0 0 0 0 1 1