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1.822 0.095 2.2157 1.771 -0.6428 1.3365 0.9364 3.5119 3.0975 -2.5951 -2.1763 -1.0685 -0.8554 -0.5194 -2.1913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013FF04300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.5793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16343983615383963732 10554248 39 16950850326618636885 11331351 85 18260269620686357573 11443803 9 18341338774414927569 12373685 5 18340486771885384148 12596602 18 17561083596851261466 13165053 103 16953067874327105938 13533116 47 17821733853734637092 13782708 43 18186514402322297360 14216079 64 17313105233079909264 14347332 77 17023182674511026140 14461889 52 17060624416558475078 15183329 4 17167870759299146296 15326921 28 18055923083152723217 15781502 461 16081361917189349618 16067689 68 18341604906470860798 16096371 109 14836129810814190166 19958102 18 15791722001837895590 21033648 29 15769508530237119317 21130935 74 17677063446192630529 21781051 124 15069207630711744073 23081809 10 18261683661200371965 23559900 14 17023191586082998084 23569943 247 17967522446350968299 3004659 81 15502378899156188152 312425 54 18273495658824880570 32027 91 17313385677022012028 3383291 50 16950284005147907480 3504750 166 18336259029338607293 3918712 181 13182724928248814730 397830 11 17132113588849326126 3986486 107 9295006934331119962 4340502 62 17561367258071548412 4403749 210 15913320313196244293 5080951 261 18059277830414137685 5085150 59 18060421339428976559 5109719 28 15338835413046503128 6697151 62 17095796719858335732 6712543 237 18201436952221845534 68570916 9 18200870798370631344 86090 222 18196667198790177846 9962374 69 18186798098413966780 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 635.72 23.3 2.67 2.5 9.85 2.5 -0.03 9.09 -11.96 -2.82 1.48 2.38 -0.51 -3.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1389.872 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 98 61 115 87 63 37 84 62 83 5 41 46 108 93 73 78 79 102 67 90 25 94 69 58 29 72 11 110 21 85 113 65 49 34 60 104 106 47 89 42 109 112 59 97 31 54 39 103 64 81 18 14 28 96 57 88 43 17 51 36 107 68 86 114 38 71 105 16 76 55 33 56 77 100 70 6 80 52 35 23 50 3 92 101 26 45 66 91 53 20 75 111 19 15 44 7 82 32 2 99 24 40 48 22 27 8 74 95 10 30 4 13 9 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.57 10 0.18 11 0.36 12 0.09 13 0.09 14 -0.15 15 0.63 16 -0.15 17 -0.15 18 0.44 19 0.12 2 -0.36 20 0.54 21 -0.14 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.57 32 0.06 33 0.28 34 0.15 35 0.37 36 0.15 37 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 -0.63 7 -0.73 8 -0.55 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 6 13 19 22 23 25 27 rings 6 21 24 26 28 29 30 rings 6 5 6 9 10 11 15 rings 6 9 10 12 14 16 17 rings 33 0 0 0 0 0 0 0 1 18