24848799 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 61 62 63 64 65 66 67 68 69 9 9 9 8 8 8 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 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 1 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 33 35 35 35 36 36 36 34 34 34 11 19 13 52 16 25 9 12 15 31 35 64 10 37 38 11 39 40 14 41 13 42 43 16 44 17 18 45 46 47 48 49 20 50 21 51 23 24 22 53 22 54 55 26 56 27 57 29 30 28 58 28 59 34 32 60 33 61 32 33 62 63 36 65 66 67 68 69 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 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 4 10 14 41 3 1 13 5 12 16 44 3 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 61 62 63 64 65 66 67 68 69 -4.0907 -4.3538 -3.9127 1.9498 2.3724 -0.0444 3.0306 -4.6365 4.1723 3.7252 2.6689 3.2997 2.0128 3.2436 2.7185 1.1354 3.6078 3.4103 0.6089 4.1386 3.941 4.3051 -0.2933 0.143 -1.1734 -1.6613 -1.2252 -2.1273 -1.0676 -2.4295 -3.4737 -2.2175 -3.5796 -3.5898 -4.6 -6.0071 4.9749 4.6169 3.3464 4.6058 1.955 3.9268 3.8779 1.4337 2.431 3.5597 1.8579 1.6656 0.8907 3.5028 3.1267 1.5474 4.4253 4.0697 4.7189 0.0625 0.8397 -2.3479 -1.5787 -0.1114 -2.5177 -2.0904 -4.5524 -5.5279 -4.0254 -4.1366 -5.9851 -6.618 -6.5027 -2.7214 -1.9925 -0.5951 -2.4226 4.8174 3.628 1.3716 0.8999 0.5013 -0.9605 -1.2379 2.7349 3.5103 -1.4321 1.3393 2.849 -2.7077 -0.3356 -2.279 -2.8867 -0.5147 -1.7901 -2.4175 -1.993 2.9573 -2.2706 -1.846 -1.9849 1.8085 3.423 1.5908 1.1253 2.7397 -1.8292 -0.2831 -0.7965 0.6329 0.738 -1.2721 -1.594 -0.4056 3.284 2.7386 3.659 0.3364 1.6752 1.9773 2.813 1.8334 -3.5774 0.6631 5.2965 -3.8791 0.3389 -1.9294 -2.6404 -1.8846 -2.3848 -1.6235 1.4279 4.3172 0.2392 3.1125 1.2756 -1.0728 -0.077 -1.7018 -0.0479 -1.0383 2.5777 0.552 2.1585 0.746 0.6202 -0.1559 1.8054 -1.7328 1.5164 1.479 0.3971 1.3686 1.0769 -0.9867 3.2359 0.0162 -1.4182 -1.833 0.9702 -2.6958 -3.1104 -3.5418 -0.0846 2.2536 -0.5436 0.144 2.4822 1.4273 -1.3277 -0.1546 -1.3334 -1.7225 -0.5495 1.6727 -2.5357 -2.7735 2.2535 0.5428 2.4591 1.3073 0.3448 2.0841 0.4335 1.9953 3.565 3.8535 3.4636 -0.9426 0.348 -0.7757 -1.5127 0.4307 -3.0309 -3.7695 -4.5363 -1.0867 3.0801 -0.6899 3.4855 -1.6747 0.4564 -2.3371 -0.2393 -1.428 -2.0394 -3.5075 -3.3881 -3.2893 -1.8271 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B299F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 17843124697063608526 11513181 2 18127988592176079723 12156800 1 17968106330328150888 12788726 201 17750256809676847706 14932702 115 17894916209021827565 15968369 153 18412265030695201497 161222 619 18121490529821789189 19319366 153 16681211214861718160 20587220 17 17417541305862763281 20764821 26 18188204312580580569 20775438 99 18056734715368870567 21792965 158 17466547746204252468 238918 7 18123465248663495704 24941158 1 17703793652048199576 3052486 1 17894349969276392488 354706 132 18116999871627130004 469060 322 15432327939292692343 5081480 168 17845672377611827260 508706 21 18261667091321785673 5171179 24 18342470252460523773 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 691.47 10.39 5.35 3.72 6.48 5.09 0.72 -3.92 6.41 -1.11 -1.03 -1.1 -2.37 4.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1451.064 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 392.4 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 63 56 38 65 43 27 37 50 41 7 45 76 73 62 34 32 33 42 68 60 44 26 81 28 25 10 72 13 79 4 82 2 9 18 61 67 39 47 49 59 16 51 77 29 69 54 23 21 83 78 64 80 22 3 24 75 70 20 30 6 19 35 5 55 57 31 17 48 74 66 12 53 11 8 40 46 15 71 52 14 58 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.34 11 0.42 12 0.27 13 0.28 14 -0.14 15 0.27 16 0.28 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 0.1 32 -0.15 33 -0.15 34 1.16 35 0.37 4 -0.36 5 -0.68 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.4 7 -0.81 8 -0.87 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 8 cation 1 8 donor 6 14 17 18 20 21 22 rings 6 19 23 24 26 27 28 rings 6 25 29 30 31 32 33 rings 36 2 0 2 0 0 0 0 1 1