56707333 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 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 23 24 24 25 11 20 25 6 9 10 7 34 35 11 13 14 8 11 26 8 9 27 28 29 30 31 12 32 33 15 16 17 36 37 18 38 39 19 20 21 40 41 42 43 44 45 46 22 47 23 22 48 49 24 50 25 51 52 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 3 8 11 26 1 1 7 4 9 8 27 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 -1.5836 1.0657 0.0113 -0.6077 -3.281 -1.4213 -0.656 -1.8794 0.4946 0.7698 -2.0941 2.2291 -3.8505 -4.0389 2.6849 3.1326 -3.3336 -5.0604 4.0443 1.7694 4.4921 4.9479 1.4331 0.4602 0.2714 -1.5633 -0.6545 -2.7498 -2.1408 1.4226 0.6413 0.3485 0.6725 0.2283 -1.4044 -3.6526 -4.9422 -3.3391 -4.5192 2.7958 -3.6214 -2.2426 -3.7512 -5.7895 -4.579 -5.6036 4.4193 5.1957 6.0064 1.8341 -0.0423 -0.3598 0.7305 2.3441 -1.0535 -4.1569 0.3757 -1.2181 -2.7541 -2.4063 -2.3397 -0.5986 0.0473 -0.4167 -0.4633 1.5797 0.688 -1.3848 -0.0663 1.3225 0.8245 1.7039 -1.2484 -0.1438 2.1906 3.1943 3.2494 -1.4535 -2.1396 -2.1947 -3.2426 -2.2457 -3.0714 0.3234 -1.3223 -4.3371 -4.3827 -1.521 -0.362 2.3476 1.9635 -2.2527 0.9614 -0.1206 -0.724 0.5667 0.9637 2.2421 1.6793 -2.0023 -0.0375 1.865 3.8003 3.8441 1.0735 -0.5841 0.0348 1.8226 -0.4743 -0.243 1.4496 0.6067 0.5457 -1.1222 0.1819 -0.7997 -1.5256 -0.1584 -0.0804 -1.2378 -2.8928 0.9299 0.201 0.3864 -0.9566 -0.2372 1.6282 1.4065 0.045 -1.2992 2.36 1.2377 -0.0551 1.1195 -0.2605 -1.5352 -1.9449 2.3766 2.4164 -1.3354 -1.5028 0.1905 -1.0647 -1.7987 -3.1384 -2.9542 -3.6616 0.6206 1.8459 1.168 0.759 -1.2974 -0.0184 2.5776 2.1463 -0.5989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0361490500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.5871 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17692256231936229121 10165383 225 17968388853239848463 10906281 52 18271541852896596900 11646440 116 18272663307137755441 12293681 4 18342465819700742427 12403259 226 18265617773997380315 12788726 201 18270124483739904904 13134695 92 18131347557428870524 13140716 1 18340217370705353250 13149001 5 18337109085033966198 14223421 5 17760372492903950778 14790565 3 18265628592814770968 15420108 30 16980139916377018113 16752209 62 18191023405213393256 17357779 13 18341602699115984340 18186145 218 18336254704759935023 18219364 16 18260267469075630493 19049666 15 18194404617805875098 20600515 1 18334586737041526020 20691752 17 18337376184702643105 20905425 154 17837774430512097853 21033648 29 18041546005934350253 22393880 68 18266997545648083165 23402539 116 18202280269271759902 23558518 356 18123184864692380433 23559900 14 17830172763763522342 238 59 17698993308381609741 24893992 56 18335986368779506705 3084891 72 18338239258776465082 3178227 256 18264228971195747161 34934 24 18129380389424357525 350125 39 18192162696612104011 35225 105 17024019548861869065 392239 28 18265917889965411411 469060 322 17753075829021631421 633830 44 18411979139779661815 6438718 38 17343814541172119240 7226269 152 18409725128527200304 81228 2 18126590937209686116 9709674 26 18051127287470623527 9981440 41 17123360539984649649 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 487.81 8.13 3.84 1.75 0.59 0.24 -0.54 -1.03 -2.73 0.14 2.55 1.33 0.64 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1034.63 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 276.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 86 35 70 8 32 58 48 55 34 11 61 68 16 17 76 30 79 49 25 44 57 31 13 77 20 66 52 65 62 43 75 21 19 38 22 59 3 40 2 83 41 7 85 56 42 88 23 6 81 73 53 84 80 82 10 36 54 74 37 46 9 71 24 69 67 18 72 50 28 87 60 45 64 29 5 12 26 78 4 33 15 14 51 47 39 63 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.41 11 0.57 12 -0.14 13 0.3 14 0.3 15 0.05 16 -0.15 19 -0.15 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.01 3 -0.81 34 0.36 35 0.36 4 -0.99 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 0.33 7 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 2 20 23 24 25 rings 5 3 6 7 8 9 rings 6 12 15 16 19 21 22 rings 25 2 2 0 0 0 0 0 1 1