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49 50 51 52 53 54 55 56 57 58 59 60 61 62 2.2836 -1.93 -2.5397 -6.9339 -0.3913 -2.2144 -4.307 0.0564 1.3842 0.9308 -0.8586 2.6993 0.9503 -1.6463 -2.7128 3.6698 2.921 -2.9957 4.8619 4.1133 5.0839 -5.1356 6.3049 -6.4323 -4.6423 7.331 -7.2359 -5.4461 8.5899 -6.7429 9.4178 8.3001 -6.7331 0.1033 1.3731 1.287 -0.5712 -0.8572 0.5969 0.3485 -3.3514 -3.3129 3.5096 2.1791 2.2659 5.6088 4.2716 -4.7164 -3.637 -8.2474 -5.0609 9.1698 -7.3681 10.3668 9.6472 8.8841 9.2312 7.725 7.7192 -7.1075 -7.2921 -5.6704 4.7348 3.8528 -1.4758 0.0409 2.2334 0.6519 -0.4181 1.0158 1.7682 2.7812 0.7281 0.9969 4.254 2.7614 1.8419 0.9946 0.2993 -0.5034 0.2947 -0.4004 -0.4027 -1.4778 -1.1201 -1.2265 -2.7826 -1.7244 -2.2799 -3.8359 -2.4646 -3.5847 -2.4551 -3.8963 0.7981 0.1856 2.2454 2.5824 -0.2014 1.5292 4.4584 4.8309 1.522 2.4185 1.5339 0.2896 5.6827 0.3023 -0.9392 0.5072 -3.0397 -2.092 -4.8515 -1.9694 -4.4048 -2.9821 -1.4295 -2.9389 -4.4464 -3.908 -4.4411 1.8112 0.3539 0.8567 -0.3467 -0.9064 1.7417 -0.2518 -0.3694 0.881 0.6614 0.2767 0.5095 -0.5611 1.4447 0.3037 -0.2284 -0.4185 0.161 1.3057 -0.8837 1.1362 1.1202 -1.0692 -0.0673 0.2155 -0.2572 -0.2325 0.2275 -0.416 -0.6686 -0.2084 -0.6128 -0.6565 0.6699 -1.0572 -1.4433 -0.4396 1.5053 -1.5797 1.9437 2.1934 0.7881 -0.9365 -0.6682 0.8731 2.2353 -1.6771 -0.1305 1.9106 -2.0004 0.5724 0.5368 -1.0186 -0.2053 -1.4013 -0.9973 0.5248 0.9804 1.4962 -1.2301 -1.99 -0.304 -1.2724 -2.2729 -1.698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670EB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.5236 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10952045654584803598 10411042 1 18410293618677833628 10622 236 17626656451856085831 11393246 34 18341615876165065338 117089 54 18412550886259264926 11963148 33 18263923242555364602 12124843 1 17894628201279163887 12645989 146 18410580595496912586 13248334 5 18122627429530968352 1361 4 17834394897716740923 13782708 43 18202283610914597770 14068700 675 18412830196007813225 14340393 91 18333730225831167237 14359421 15 18113331999131357834 14931854 50 17530683199849693034 15152005 77 18060699485558366775 15183329 4 16008739234746826827 15510800 12 18131357375761097838 16126227 98 9511455624088943498 18603816 31 17417517078294851935 19301676 85 18262241135108135434 19303781 99 18341887554058266999 2026 5 18272649091319030983 20691028 202 9078817568974487806 20771845 35 18343013428770156528 20775438 99 17830730220533075666 21307412 95 18337103480444816021 23559900 14 18338513170495336793 255183 451 18409168827320914028 3004659 81 17895190042988123361 3103668 31 18041829642129313989 32027 91 18263934400009370827 3504750 166 18272093782090407849 4280585 95 18411423908188744663 4339292 15 18339359661932400782 444769 64 18336272271708932521 44802255 64 13407089093158073776 5718773 13 18341896290475043818 9689198 14 10809338927924664794 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 640.7 25.29 5.51 1.19 24.84 1.78 0.18 -38.29 -5.18 -0.05 -1.62 0.01 -0.03 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1364.558 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 22 18 47 38 46 59 25 43 44 3 49 51 8 56 31 54 35 9 20 2 62 39 57 10 45 26 19 53 60 12 21 64 23 42 7 5 33 41 14 48 52 34 63 6 55 50 37 24 11 16 15 4 58 27 36 13 17 32 40 30 28 61 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.12 23 -0.07 24 0.08 25 -0.15 26 -0.2 27 -0.15 28 -0.15 29 0.2 3 -0.57 30 -0.15 33 0.28 4 -0.36 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.51 50 0.15 51 0.15 53 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 29 31 32 hydrophobe 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 22 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 33 3 3 0 0 0 0 0 1 4