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-2.7965 -5.7469 -0.3459 -5.5328 1.5215 4.2467 -1.9742 -4.2408 -4.2431 -5.4235 -4.4027 -5.6081 -2.9422 2.1461 2.3783 3.4361 3.6675 -5.613 -0.6318 0.1837 -5.5258 5.545 -5.628 5.8898 6.5002 -5.6096 7.1898 7.8003 8.1449 -4.3422 -5.0757 -3.3234 -6.3614 -5.3448 -3.4947 -4.5143 -5.667 -6.5368 2.8543 1.8705 1.7339 1.7714 4.0606 2.9498 4.0517 3.9373 -2.1933 -0.6349 -0.2608 -4.5747 -6.3493 -4.7995 -6.5544 5.1551 6.2702 -6.4508 -5.6831 -4.6814 8.5452 9.1619 -2.6842 -0.13 -2.1373 2.2757 -0.0531 1.2953 0.329 1.8311 1.7682 2.5273 0.8002 1.5884 0.6715 1.0356 0.592 1.5737 0.4905 0.7413 -1.4456 1.3711 1.6914 -2.1207 -0.1697 -3.6282 -1.071 0.2311 -4.3621 -1.5715 -0.2692 -1.1707 2.4975 3.2422 3.1122 1.3656 0.2118 0.9845 2.1769 -0.0231 1.2542 2.5442 -0.465 0.9505 1.6774 0.7824 -0.4628 0.1272 1.7856 2.7962 0.2949 1.9275 -1.8671 -1.7633 -3.9991 -3.8928 -1.4069 0.9436 -4.0524 -5.4424 -4.1601 0.0457 -1.5519 2.1998 -0.3174 1.6062 0.639 0.6018 -0.3367 -0.1978 -1.2648 -0.4835 0.8475 -0.5902 2.0448 1.871 -0.6758 -1.4593 0.813 1.0126 -1.4787 0.5934 -1.5378 -0.3092 -0.7521 -0.1227 -0.5972 0.8845 -1.057 -1.9307 0.9576 -0.9837 0.0233 -1.2984 0.8468 0.966 -0.6553 -1.5068 2.1613 2.9622 2.7147 1.8614 0.6259 -1.3583 -2.4065 1.7187 1.8659 1.2532 -2.3023 -1.6781 -1.4944 -1.7299 -2.4018 -1.23 -1.3801 0.0192 -0.072 1.6123 -1.8443 -2.5588 -1.771 -2.4745 -1.7087 0.0684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D1B8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18187651271575639904 10930396 42 17632589223931977497 11963148 33 18336822001500776486 125118 31 11887661880781869394 12895837 130 8574717914445830763 13560911 23 17775002375954586945 13782708 43 18412823616265166764 14178184 131 18342736364165916679 14344974 204 18130508646910381943 14856354 85 18202283580602277237 15183329 4 17313105246407637202 15352257 5 18333452019614186578 16126227 98 8285936700291274711 17324776 126 17840011172815152791 17780758 139 18202007616706741617 20567600 247 18040152894853016368 21585483 132 17822557378905780818 21774942 28 8502383234834995262 21781051 124 18130798837414219094 23522609 53 18117590403608039492 23559900 14 15430332359547266876 2747138 104 17632860807266695224 2748736 6 10735877270501778082 3504750 166 18262233296728886460 3711267 37 11959432558262565362 393628 194 10015585029871930003 397830 11 18059847420133933552 406291 66 18196368337574843423 44426701 291 17555978663522436327 445580 204 9151179748379425631 45377200 153 18271818917295810246 484985 159 18341043100006940495 5104073 3 17989202689715810480 5719381 36 18187633692412135250 6009941 240 17703514290084850033 8863177 126 18341890848318625416 9962374 69 17676765380817421994 999808 66 17313117331992291369 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.72 25.58 3.61 1.86 30.18 4.29 -0.46 19.53 -5.23 -7.7 0.54 -0.23 0.48 -4.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1196.177 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 1 83 77 8 81 106 29 38 80 71 76 12 92 113 5 104 89 109 58 82 93 57 111 16 55 75 84 47 50 42 19 105 91 100 24 51 90 112 116 102 94 98 88 66 40 103 11 108 18 37 43 2 85 64 73 69 72 32 65 39 36 17 23 78 25 15 52 96 41 20 95 79 67 31 53 26 63 59 13 14 33 6 44 7 22 110 114 9 107 61 60 87 54 101 27 99 97 62 68 45 56 74 46 35 3 28 10 70 34 30 115 48 21 4 86 49 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.18 11 0.3 13 0.3 14 0.57 15 0.3 16 0.3 17 0.37 18 0.37 19 0.57 2 -0.57 20 0.36 21 0.57 22 0.06 23 0.1 25 -0.15 26 -0.15 28 0.18 29 -0.15 3 -0.57 30 -0.15 4 -0.57 48 0.37 5 -0.66 55 0.15 56 0.15 6 -0.66 60 0.15 61 0.15 7 -0.84 8 -0.73 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 cation 1 8 donor 6 23 25 26 28 29 30 rings 6 5 9 10 11 12 13 rings 6 6 7 15 16 17 18 rings 30 1 0 1 0 0 0 0 1 2