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1.9654 -1.9736 2.6131 -2.6183 -2.4012 2.4064 1.9692 -1.9697 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051516700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.7867 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.909 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113617863869702715 11181472 205 17775013332162911954 11273773 46 11023820683204564141 11386260 185 15267050485002425586 11578821 258 18261390019088337957 12098696 120 18410295804425206030 12539765 74 18342459223059309606 12592606 108 11167940255650484816 13627175 23 18337121119448284353 14394314 77 18412260649538629953 14400156 260 18334852815145620560 15183329 4 17132122342599927714 15188451 53 8358262540648320414 15198563 99 16128108779931671472 15347590 135 15719387317621089977 15461852 350 16343698863874571693 15690457 1 9079116648631091998 1577012 14 18411692197109766135 16991971 28 10592045778027370926 1754908 1 15213019345072359121 1754911 235 17988925574014652368 17899979 19 18408605851328851889 19302320 297 17385728037015380068 2026 5 9511469922024691373 20505436 4 18410569587106174278 20766409 102 18341616963483784489 21095123 293 18333733528745173748 21895431 317 9583250418148648716 22149856 69 17749106669760167222 23576562 1 16701157837758656137 24771293 8 18113898281962946055 25269216 80 16701725147552419751 3178227 256 17022903467271343974 3711267 37 18411145735567488121 4403749 210 18113618989631760731 44389302 135 8069486811198487132 4516262 110 18337102389560221431 474113 269 14835854920328533262 4760202 170 17060051602015215624 5758199 1 18259421935854539034 59682541 35 15719396143831643767 6081469 158 12175625070685128746 6201320 221 14404359252434428084 9689198 14 18410015437540125350 9953998 17 16588026827298144547 9962374 69 12180141898959827603 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.98 36.42 2.88 1.42 0.04 0.8 0 -33.12 0.01 -0.01 0 0 -0.1 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1321.068 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 12 11 9 22 61 4 63 20 68 32 48 44 81 21 14 7 60 58 23 18 56 19 8 31 50 15 40 38 62 29 77 36 49 78 70 46 28 54 34 39 53 66 41 24 73 65 76 26 33 75 30 42 80 51 35 67 59 57 64 13 74 79 6 55 69 3 71 45 37 47 5 17 43 2 25 72 10 52 27 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 -0.56 12 0.3 13 0.3 14 0.62 15 0.62 16 0.08 17 0.08 18 0.03 19 0.03 2 -0.57 20 -0.18 21 -0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.53 30 0.08 31 0.08 32 0.49 33 0.49 4 -0.53 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.45 51 0.45 52 0.45 53 0.45 6 -0.53 7 -0.73 8 -0.73 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 18 22 24 26 28 30 rings 6 19 23 25 27 29 31 rings 33 0 0 0 2 2 0 0 1 105