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17603304843299649035 10280341 67 18200301234526634632 10533779 47 16515953784758368456 10554248 39 17774730757506119494 10816530 90 18343011221014359944 11421887 21 18201166485732312736 11973863 73 8214148491107414119 125118 31 18410012148048266304 12522641 24 17822284627413544546 12539765 74 18413394228509797470 13248334 5 18125162636571591631 13540713 5 15911381740240832827 13668630 136 12679452085348338087 13673619 4 9511463312017411867 13685833 64 9727630609520911187 13782708 43 9295289422055058867 13944108 23 18263650718707165612 14117953 113 17988652878926762054 14251757 52 18408885122490694705 14617042 71 18411986828584128305 15183329 4 17489873743014853328 15198563 99 14117526398574778219 15276724 80 18337387137333517173 15475509 35 10953735638706694198 1577012 14 18411697720875168918 15840311 113 18334860502514821902 16087824 20 18408605877668426428 16989713 51 17059201726729685975 16994733 274 18410852200269272114 17134984 74 12463575063135569412 1768 4 18411145740800829121 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12678594500881596725 465052 167 10737285749287164514 5047190 47 18059569256213823745 5104073 3 14780131782084900235 5470011 282 11815890167449853970 5718773 13 9223235134793321379 5911458 16 18344149189494304297 59682541 35 17603873304112758369 6328613 192 18413671322639951441 9689198 14 18040155127745432521 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.25 29.79 2.95 1.12 28.71 1.21 -0.02 28.45 0.58 -4.26 0.32 1.26 -0.21 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.848 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 27 38 21 63 41 32 75 86 11 67 58 52 34 87 82 5 66 88 108 36 40 15 83 49 106 59 61 62 57 44 93 25 97 73 77 98 89 71 19 79 96 54 37 33 4 74 92 42 55 105 3 6 51 22 53 95 13 70 14 85 80 72 20 81 68 94 10 47 56 64 107 46 23 102 76 78 84 90 2 45 24 9 60 39 99 29 100 8 109 91 28 26 17 101 7 35 104 18 43 65 31 69 103 30 48 16 50 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 2012.01.18 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 0 1 0 1 2