51361005 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 17 17 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 32 33 31 32 14 18 52 23 9 14 15 10 22 23 13 20 44 11 13 34 11 12 35 36 37 14 18 38 16 17 39 40 17 19 41 42 21 43 20 24 25 45 46 47 48 49 50 27 26 51 28 53 28 54 29 30 55 32 56 31 57 33 33 58 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 9 6 11 13 34 1 1 10 7 11 12 35 1 1 12 10 14 18 38 1 1 18 4 21 12 43 2 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -7.0296 -4.4325 -0.2796 -2.5692 -3.0325 1.368 -1.6283 3.6871 1.8528 -0.6055 0.7219 -0.4539 3.094 0.1988 1.9646 3.868 3.4892 -1.7777 4.9673 4.8284 -1.5578 -1.3906 -2.7757 6.0721 5.7426 6.9926 -3.7585 6.8283 -3.6432 -4.8059 -5.7378 -4.5751 -5.6224 2.1218 -0.9015 1.012 0.6083 0.2343 1.6847 1.5035 3.8392 3.9613 -2.3571 3.3439 -1.0478 -2.5207 -0.9721 -0.3603 -1.9782 -1.7253 6.2143 -2.1164 5.6171 7.8455 7.5558 -2.8248 -4.8916 -6.3493 0.338 4.8193 -2.8136 -2.9352 -0.1136 -1.5484 -0.3126 0.5084 -1.0576 -1.1063 -0.3178 -2.4923 -0.2474 -2.3236 -1.0619 -0.1644 -0.9051 -3.2522 0.69 1.1004 -4.7531 0.0082 0.1222 1.156 1.9573 2.0144 0.9394 2.4078 2.3295 0.3238 1.0982 3.1039 2.4883 -1.9502 -1.2565 -0.1827 0.7036 -3.0861 -1.7277 -0.0887 -0.3876 -1.8947 -2.9449 0.6216 -5.1172 -5.2742 -5.0461 0.2934 0.8734 -0.8182 0.8576 -3.2826 2.2631 2.3771 3.0748 2.8058 -0.7607 3.0924 1.7247 0.2054 1.867 -1.5777 -2.4065 0.8009 -0.5478 -1.3252 -0.5151 -1.1974 -1.2347 -0.5295 -0.3525 0.8457 2.0621 0.7841 2.0114 -0.44 0.5031 -0.827 -0.3781 0.8612 -1.2264 1.2435 -1.4506 0.6318 -0.4971 -0.6946 -0.4917 0.1883 0.8791 0.1991 0.8846 -1.0958 -2.2431 -2.2862 -0.8488 -1.147 2.8855 2.2702 2.9108 1.9888 0.4372 -2.2692 -1.2771 -0.3386 0.4977 1.0548 1.1759 1.4896 2.2783 -2.3652 -2.4839 1.1993 -1.1502 -1.0272 0.182 1.4235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB4ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.1413 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.028 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 8934994897845487188 10369192 42 18272656748865060493 10483366 6 9367077610723210819 10721379 63 17915754080984182150 10842051 180 18410846669522324495 11115154 58 17688858053886143359 11135609 201 18410290324184457057 11578080 2 18130239219374724398 11720765 8 17270887135338233798 12107183 9 18263067844088741042 12596602 18 17894915088104493553 12788726 201 18192139610963278723 13782708 43 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15503245382200231660 21756936 100 18342171189307821567 21796203 349 16809240702890382346 23559900 14 17545609955460999303 249057 25 18196624394254009846 2838139 119 18272641360192534312 3004659 81 11383828251563289444 3388396 114 17329994010861198332 3552219 110 17825388741938482887 3610482 184 18115882961012699028 392239 28 16298390170920312097 4098825 35 18131074831311169542 437795 70 15626228983139425809 44880568 143 18196944482110740868 50009960 94 16011313273778699353 5104073 3 17823137822365947673 5219985 13 18341894035353157877 6034566 193 18336254661921149085 613672 6 11458715971725634705 6700243 42 17480055263599415974 7808743 9 18412822499325730464 7970288 3 9079108960466331820 9689198 14 17274837835219629633 9849439 229 18268988687875503957 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.31 16.75 4.67 1.78 8.17 0.95 -0.19 -19.8 -3.58 -5.17 0.32 0.27 0.5 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1413.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.3 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 24 31 21 11 4 8 22 13 2 7 15 18 20 30 23 14 16 5 19 12 9 27 10 3 25 6 17 28 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.18 10 0.3 12 0.06 13 -0.33 14 0.57 15 0.3 16 -0.18 17 0.18 18 0.28 2 -0.18 20 -0.15 22 0.3 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 32 0.18 33 -0.15 4 -0.68 44 0.27 5 -0.57 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 7 -0.66 8 0.03 9 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 cation 1 8 donor 5 8 13 16 19 20 rings 6 19 20 24 25 26 28 rings 6 27 29 30 31 32 33 rings 6 6 9 10 11 12 14 rings 6 6 9 13 15 16 17 rings 33 4 4 0 0 0 0 0 1 2