68116110 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 59 60 17 17 8 8 8 8 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 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 1 1 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 16 16 17 18 18 19 19 22 22 22 23 23 23 24 25 25 25 26 27 27 28 28 28 29 30 30 31 31 31 24 24 18 21 15 47 17 48 20 49 21 26 29 14 26 42 27 29 54 30 59 60 14 15 19 32 18 33 17 34 17 20 22 23 35 24 25 20 21 36 37 38 39 40 41 43 44 45 46 27 28 50 51 52 53 30 31 55 56 57 58 1 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 14 19 15 32 2 1 14 10 18 13 33 2 1 15 4 17 13 34 2 1 17 5 15 16 35 1 1 18 3 14 24 25 1 1 27 11 28 26 50 2 1 30 12 31 29 55 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 59 60 -2.1495 -1.2787 0.9676 1.7741 3.6268 3.8936 2.8412 -1.8209 -4.1758 -0.3948 -3.4621 -6.7566 1.8644 0.3836 2.0479 3.8519 3.4796 0.2585 2.5085 3.3831 2.1458 5.39 3.2072 -1.2042 0.8429 -1.4424 -2.059 -1.3681 -4.4191 -5.8191 -6.1165 2.383 0.0063 1.3448 4.1621 5.7379 5.7312 5.8978 3.5284 2.1142 3.4872 -0.1482 -1.6611 0.795 0.3881 1.9181 2.4193 4.5764 3.4343 -1.9601 -1.8313 -0.3083 -1.4289 -3.7466 -5.895 -6.0453 -5.3981 -7.1208 -6.603 -7.7086 -2.3934 -4.4085 -2.568 1.2043 2.906 -0.2014 -2.5353 0.9117 -0.1605 0.0423 1.8006 0.7825 -0.373 -0.7924 1.095 1.4525 1.5583 -2.2821 -0.7097 0.1163 -2.0034 1.5961 2.5998 -2.6952 -3.2043 0.8312 1.6428 2.9901 0.873 1.2546 0.67 -0.9771 -0.6447 1.7687 0.9508 2.558 1.5353 0.8004 3.5841 2.5647 2.5391 0.0444 -2.1485 -4.2683 -3.0521 -3.0305 0.655 3.1085 -0.9691 1.0877 3.5852 2.8629 3.5681 2.5835 2.347 -0.424 1.0365 0.9452 1.2588 1.0112 1.7636 -0.1506 -0.7079 2.7283 1.5103 -2.2927 -1.9376 1.6127 -1.4226 0.0027 -0.4063 -1.3254 0.8948 0.8983 1.3284 -0.4507 1.0587 0.5262 -0.4256 -1.042 -1.0783 -0.5474 -1.2635 0.2955 1.6108 0.4458 -0.6857 -0.8274 -0.8031 -0.3406 1.0315 1.6513 1.9173 0.8294 1.6691 -0.1567 -1.5876 0.0099 -0.9058 -1.2157 -2.3221 -0.9828 -0.5344 1.3623 2.5942 1.7302 3.2052 1.5442 -2.6647 -1.6263 -1.6215 -1.068 0.1019 0.1757 -0.2833 1.0252 1.7731 1.371 -2.2135 -1.0423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040F5E8E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.5276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.153 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18047787873384042808 10498660 4 18260275160987589221 11578080 2 18262249905694565254 12730499 353 18341899588445074033 12788726 201 17539406939588997034 1361 2 18335420171287685517 13617811 41 18334566950692143941 13726171 33 17973742551133534016 144659 39 17676489505538977193 14790565 3 18335706083055342029 14955137 171 17831285108696148074 15297060 5 18339087080624717169 15968369 153 17764589120582131455 16728300 4 16954466436153903208 17909252 39 16917067707443689146 1813 80 12391510884158382642 20775438 99 18129643284230589431 21304303 94 18272931592106330215 22149856 69 18115609062886085473 22182313 1 18264507203024054771 23559900 14 17755848728811294289 238 59 18264775354748254555 3052486 1 18115302418219137298 350125 39 18334292020459134202 437795 51 18271537455102884563 469060 322 17240758549674109823 484989 97 18338252499791841143 57527452 28 15912760558619623646 58260988 393 17170688957777233882 6442390 28 18410289220530530707 70251023 43 18056203458136809071 81228 2 17976557309653430338 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.68 10.85 4.31 1.88 13.59 3.75 0.38 -9.02 -3.09 -0.1 -0.11 -1.01 0.05 1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1197.301 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 7 33 37 26 17 32 5 23 20 11 3 27 22 29 14 18 16 10 19 21 24 30 12 25 38 28 6 8 31 4 35 15 13 2 36 9 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.29 10 -0.73 11 -0.73 12 -0.99 13 0.14 14 0.3 15 0.28 16 0.14 17 0.28 18 0.28 19 -0.12 2 -0.29 20 -0.06 21 0.71 24 0.58 26 0.57 27 0.36 29 0.57 3 -0.43 30 0.33 4 -0.68 42 0.37 47 0.4 48 0.4 49 0.45 5 -0.68 54 0.37 59 0.36 6 -0.53 60 0.36 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 10 donor 1 11 donor 1 12 cation 1 12 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 16 22 23 hydrophobe 6 13 15 16 17 19 20 rings 6 3 13 14 18 19 21 rings 31 7 7 0 0 0 0 0 1 12