55810352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 12 13 13 14 14 15 15 16 18 18 18 19 19 19 21 22 23 23 24 24 25 25 26 20 21 17 9 12 17 20 37 6 20 21 22 26 9 11 13 15 11 12 17 27 18 14 28 16 19 16 29 30 31 32 33 34 35 36 22 23 24 38 25 39 26 40 41 1 1 2 2 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.6129 -0.5436 -4.1886 0.2573 2.3427 3.7039 5.3236 -3.9523 -4.702 -2.1068 -2.6386 -2.9167 -4.5198 -5.8272 -6.007 -6.5715 -0.7432 -2.4084 -6.4246 1.6596 3.9806 5.2987 6.4297 7.666 7.7323 6.5431 -2.0361 -3.9351 -6.6106 -7.5934 -1.464 -3.1233 -2.2693 -7.5144 -6.0484 -6.1804 -0.027 6.3776 8.576 8.6849 6.5404 -0.6769 2.4016 1.5065 0.4785 1.5264 1.2796 -1.544 -0.5671 0.3352 0.9918 -0.2142 1.8092 -1.781 -2.1067 -0.0157 -1.2226 1.3548 3.122 -3.3964 0.5833 0.1623 -0.3793 0.2683 -0.3171 -1.5152 -2.0831 -0.8871 -2.4737 0.6596 -1.4578 2.9984 3.5733 3.8237 -3.3229 -3.6799 -4.192 -0.3473 1.2033 0.1592 -1.9896 -3.0173 -0.4308 1.1467 -0.9526 0.0664 0.8494 0.813 -0.7271 0.2522 -0.5312 0.1564 0.5893 -0.6055 0.675 0.3256 -0.8658 -0.4457 0.5097 -1.1064 0.7756 0.2367 0.1753 -0.0412 0.4293 0.1795 -0.5231 -0.9507 1.1972 1.2776 -1.4696 -0.7314 -1.6461 -1.8033 -0.2783 0.8567 1.7645 0.0646 -0.4555 0.9774 0.5315 -0.7292 -1.5025 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0353993000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.9952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18270386292393871768 10554248 39 14779546747842147130 11315181 36 18411702084493389441 11315621 246 18186798076353581093 11524674 6 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17417521523897642447 18608769 82 18410572911584376062 18643901 69 18333733516334538119 18681886 176 18334009515149078504 18927931 339 18186523198647122809 19377110 9 15267064727060937974 2026 5 18342457010966483638 21033650 10 17603582972518597785 21049683 271 18272373105679581856 21150785 3 17603588530474492284 21267235 1 18413673521320419369 21307412 95 18262789788127758423 21623969 137 17704075071285203358 21682296 61 18273497879544395279 22288116 15 14851895798102280107 2297311 6 18333448742575355429 2303208 19 18273496758674079492 23198884 109 16515404062391542635 23522609 53 17985017935576126064 23559900 14 18409158922382569897 25025965 108 17916285170016322071 3004659 81 18113896087044272560 335352 9 18260539027838070485 4073 2 18339646637654032488 439807 62 18411703183593203079 445580 160 18411136948169687831 44880568 143 18260267413532018620 465052 167 18131918174067336940 504843 32 11819287658464766865 5104073 3 17775003441137839256 54583773 228 18336553820053729284 5718773 13 18341049735214915215 58083652 198 15913033331464701529 59682541 35 17988633113545320778 59755656 215 18334010584068823698 6138700 20 18408603691181685715 636775 8 18271818900168246838 6376802 90 18050570638197614708 999808 66 18343304773233124407 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.14 22.71 2.85 0.98 23.77 0.2 0.04 17.17 2.82 -4.13 0.05 -0.14 -0.15 2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.795 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.4 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.01.18 4 13 15 26 25 19 24 16 20 22 27 10 23 3 12 11 9 14 17 1 21 2 18 8 6 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 0.09 11 -0.15 12 0.17 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.54 18 0.14 19 0.14 2 -0.57 20 0.44 21 0.33 22 0.36 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 37 0.37 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.15 5 -0.34 6 -0.34 7 -0.62 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 5 1 5 6 20 21 rings 6 3 8 9 10 11 12 rings 6 7 22 23 24 25 26 rings 6 8 9 13 14 15 16 rings 26 0 0 0 0 0 0 0 1 4