44143838 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 17 16 9 9 9 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 2 2 2 2 3 4 5 6 7 8 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 26 26 27 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 38 39 39 40 40 41 38 9 10 15 16 42 42 42 43 43 43 19 28 37 43 28 30 50 18 21 17 23 19 20 19 24 26 28 22 44 25 29 27 45 25 46 47 27 48 49 31 32 33 51 52 34 53 35 54 36 38 37 55 37 56 39 57 40 41 42 41 58 59 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 4.343 -0.8573 4.6275 4.5445 6.4498 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-0.2473 -0.1853 -0.2776 -0.276 -0.2288 -0.1978 -0.2803 -0.2451 1.0851 0.3358 -0.8254 1.0698 0.3362 -0.8251 -0.0867 -0.2443 2.1744 -0.1388 2.1225 0.9659 -1.3756 0.4063 -0.1661 -0.1612 -0.3069 -0.3282 -0.2388 -0.1836 1.8035 2.0132 0.2724 0.826 -1.3184 0.7959 -1.2928 -0.9529 2.9747 0.9457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A194DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.7628 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.869 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18339365145808656766 11181472 205 18410864269934897549 11456790 92 18411142472473362849 117089 54 18198349459848538086 12342043 65 17773029749258117622 12422481 6 17702937037684046052 12522641 24 18261107513234001491 12655387 17 18191024509173190189 131258 43 18272381828651703532 13782708 43 17821719525575550799 13785724 45 18340491075653526798 15001296 14 18118397351001062472 15467298 65 17911505803856294031 15484559 13 17896607366160932564 19301679 30 18340204098523055449 1979834 28 18272074025330451962 21130935 74 18192149511679963267 22223350 30 18127962019414854664 22889206 1 17769641328740303904 255183 451 18341901749320149950 27425 322 11025811898313775258 394071 54 18412542145847518802 4073 2 17753611553313915969 4144715 1 18187085100760483849 44344687 77 18187094957583750507 4461854 278 18271514404198867466 508706 21 17477754690574621860 613672 6 18194374751035802564 70251023 43 18334009492994247448 9831232 110 18334852788585142871 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 812.67 22.5 6.94 1.71 61.58 3.87 -0.94 -24.64 -3.04 -12.29 2.02 -3.43 -1.72 1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1795.977 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 442.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 53 16 90 81 87 41 18 47 61 56 68 77 38 65 66 37 42 88 71 33 80 54 89 44 7 27 3 86 82 19 29 52 59 17 73 67 50 23 85 5 15 57 74 22 11 63 9 83 48 40 49 79 28 31 45 60 26 51 10 14 21 2 62 46 75 43 30 39 6 35 55 32 70 24 72 36 64 58 69 84 20 13 8 25 4 78 76 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 55 1 -0.18 10 -0.65 11 -0.57 12 -0.57 13 -0.36 14 -0.73 15 -0.01 16 -0.01 17 0.09 18 0.09 19 0.4 2 1.32 20 0.09 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.54 3 -0.34 30 0.44 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.18 39 -0.14 4 -0.34 40 -0.15 41 -0.15 42 1.16 43 1.3 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 7 -0.34 8 -0.34 9 -0.65 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 11 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 donor 1 9 acceptor 6 15 18 21 22 24 25 rings 6 16 17 20 23 26 27 rings 6 2 15 16 17 18 19 rings 6 29 31 32 34 35 37 rings 6 33 36 38 39 40 41 rings 43 0 0 0 0 0 0 0 1 2