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3.0897 0.0014 -1.2444 2.1095 -3.0914 3.9601 -1.2313 -4.0326 -3.5148 -1.5418 -0.2258 -1.4455 0.9799 -2.7302 1.0846 -0.1095 2.3116 -1.6294 -2.6653 -2.1422 3.1834 2.0584 3.0956 -5.11 -4.1485 4.1479 -2.2304 3.9814 5.0142 4.9323 -1.6829 -0.0466 0.7458 -2.6628 2.1239 -0.5178 -2.467 2.6023 -4.9996 -5.2063 -6.0795 -3.5474 -3.8961 -5.1776 4.233 -1.4228 1.3782 5.7557 5.6166 -4.3162 -3.7086 4.649 -2.6017 -0.6464 -2.9808 -0.4218 2.0745 1.3594 0.6892 2.4477 3.5637 -1.2376 3.2734 -1.3767 -1.5105 -0.3458 -1.7958 -1.0559 -0.6435 -0.4873 -2.0782 1.0906 0.3807 1.433 -0.8659 0.2826 0.2474 -0.979 -2.5884 -0.8859 2.857 1.3208 0.1899 1.2912 -2.3721 -0.612 -2.7003 -1.6985 -2.5764 -3.4121 0.0603 -3.8209 -1.552 0.0847 -1.2481 -2.7386 -3.3607 -2.7775 -1.7485 2.9574 1.2921 0.1652 2.122 2.6539 4.2348 3.0652 1.6272 -2.2364 -0.2583 -3.2401 -1.716 -2.012 2.4173 -0.6844 0.8072 0.1807 0.9896 -0.1162 0.7205 -1.2761 -0.1953 0.8192 -1.1511 -2.0191 0.5389 -0.8145 1.304 0.3813 0.7544 -1.153 -0.1043 1.1349 -0.3677 1.7755 0.7434 0.0871 1.9543 1.1092 -0.5549 1.3224 -0.7768 1.7076 1.4968 1.1035 -2.9049 -0.3075 2.0628 1.3731 0.6974 -1.2679 0.3685 -0.6983 2.432 -1.3565 -2.6479 2.7473 1.2617 0.9201 1.2499 -0.3851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395820600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.9343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.511 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16199584839676830720 10670039 82 18339370742620931444 10863032 1 18339925896327261539 11578080 2 18040428868003358837 11595378 159 18059852895884679202 11640471 11 17702363101504987454 12156800 1 11699768726159644621 12363563 72 15357697491786412470 12403814 3 17775276192840876463 12422481 6 17096091273574529445 12633257 1 18041837290837598928 12788726 201 18267318683994111625 12892183 10 18412539886594299034 13140716 1 17975696413528804154 13224815 77 18343017787749731618 133893 2 16155145817544069239 13583140 156 17916860201780596850 14081887 123 18341058445223475081 14178342 30 18262236595310793986 14223421 5 18261670377008579878 14341114 328 18341338893386302611 14787075 74 18190456254370889507 17349148 13 18186798131829920678 17974551 9 17540269652320824152 18981168 100 16701744838990839077 20715895 44 17895739709240564885 21033648 29 17390787765239020453 21756936 100 18270682082322668356 23227448 37 18269271275069013097 23419403 2 18122040247613870725 23559900 14 17985290494363377031 392239 28 18337390551415351105 469060 322 17416950898029943639 5081480 168 16413814617335938556 57527293 21 17704080581828866743 57527585 21 16415197807010891081 6287921 2 18338806619561261022 6442390 28 15984829280463920255 7097593 13 18046911476516918954 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 595.76 9.05 3.24 2.2 3.93 1.66 -0.91 0.41 4.79 -1.57 0.7 -0.07 0.09 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1321.309 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 5 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.81 11 -0.8 13 0.28 14 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.42 2 -0.68 20 -0.06 21 0.49 22 0.03 23 -0.14 24 0.05 25 0.03 26 0.27 27 0.27 28 -0.15 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 38 0.4 39 0.4 4 -0.57 40 0.4 47 0.15 48 0.45 49 0.45 5 -0.53 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 14 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 23 25 28 30 31 32 rings 32 6 6 0 0 0 0 0 1 168