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10280341 67 18200301234531909376 10554248 39 17846224302084279582 10816530 90 18343012320520719456 11421887 21 18201166485721756720 11973863 73 8286206085145348559 125118 31 18410012148058815808 12522641 24 17749945558404180706 12539765 74 18413394228504522718 13248334 5 18125162636561042111 13540713 5 15911380640745029323 13685833 64 9727630609505093435 13782708 43 9367348119841533523 13944108 23 18263650718707159100 14117953 113 17988652874631801254 14251757 52 18408884022968517433 14617042 71 18411986828594684329 15183329 4 17489310797382812056 15198563 99 14189302517651787283 15276724 80 18337387137322980637 15475509 35 10953735638706707182 15510800 12 9655303691116874820 1577012 14 18411416245887921718 15840311 113 18334860502514815414 16087824 20 18408605877668426436 16989713 51 17058920256000508823 16994733 274 18410289250310582562 17134984 74 12463575063140844164 1768 4 18411145740811385137 17686467 74 17967816068649965481 18335252 114 18202002119074301284 19301679 30 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18344149189510122033 59682541 35 17603873304128595601 6327066 14 18342740744915987750 6328613 192 18413389847663240785 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.25 29.77 2.97 1.11 28.71 1.2 -0.02 28.44 0.91 -4.25 0.33 1.24 -0.21 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.825 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 12 22 64 27 46 98 10 39 41 67 13 87 61 110 52 105 42 112 90 92 25 5 89 74 82 21 85 47 103 66 111 69 79 107 72 73 99 30 15 95 23 102 51 100 33 104 3 50 56 32 44 53 16 17 9 106 97 80 78 63 65 48 93 24 68 114 94 37 11 4 60 49 70 113 28 6 71 83 31 108 81 43 77 88 2 54 101 34 35 40 75 20 57 109 7 26 91 19 96 76 36 38 55 59 58 86 84 18 29 62 45 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.24 10 0.25 11 0.65 12 0.62 13 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.19 20 -0.15 21 0.34 22 0.12 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.42 7 -0.7 8 -0.55 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 12 13 rings 5 6 7 9 10 11 rings 6 15 16 17 18 19 20 rings 6 22 24 25 26 27 28 rings 28 0 0 0 1 1 0 0 1 3