71719216 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 17 16 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 22 22 23 23 23 24 25 25 26 26 26 27 28 19 22 24 13 14 12 38 16 23 17 41 21 29 48 29 15 21 37 24 28 13 17 30 31 32 18 19 16 20 18 33 34 35 20 36 22 39 40 42 43 44 25 27 45 27 28 29 46 47 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 12 4 13 17 30 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 3.7413 -3.9304 4.1363 6.9558 -0.252 8.3444 -0.7951 -5.4173 -4.5612 -0.9199 -4.7577 6.2469 4.8805 2.8956 0.3509 0.6676 7.0734 1.9398 2.5789 1.3066 -1.4046 -2.8426 0.1615 -4.1876 -3.8032 -4.6016 -4.0175 -4.9503 -4.8386 6.1473 4.355 4.9983 7.2468 6.5824 2.2275 1.1267 -1.5628 7.0493 -2.9927 -3.061 8.8465 -0.6909 0.3965 0.979 -3.3462 -3.7225 -5.4099 -5.5725 2.7832 2.8671 -0.1801 -0.0682 -1.0689 -2.281 3.9612 -3.4194 -3.845 1.65 0.5627 -1.2414 -0.8274 0.2885 1.1865 -0.1678 -1.9438 -0.6166 1.6428 2.0918 2.9639 3.0713 -2.4315 1.095 0.356 -1.6019 -1.0176 -0.7755 -3.0336 -1.8655 -1.7204 -0.128 -1.2886 -2.8618 -1.6608 3.152 0.9329 0.51 4.0717 2.3506 -2.7276 -3.0038 -2.8388 -2.5682 0.8154 -1.6161 -1.1474 -4.3877 1.0655 0.3518 0.7305 0.6433 -0.8744 -0.2859 -0.2409 -0.9102 1.1521 -0.6674 -0.7451 0.2378 -0.2963 0.3891 -0.3194 -0.4264 -0.8316 -0.0722 0.4963 0.1422 -0.6191 -1.0794 -0.9505 0.3593 1.4665 0.3203 1.4388 -0.7357 0.261 1.1321 -0.6518 -1.1341 -1.6918 -1.169 -0.1097 0.2476 -0.9965 -0.1331 -1.4983 -1.873 -0.9888 -1.3319 0.0388 -1.6667 2.3369 2.2964 -1.6458 -0.9386 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446593000000012 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.7679 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.123 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11393246 34 18341892982970119183 12422481 6 17775284971701289174 12645989 146 18268994348479207735 13540713 4 18340186558594868400 13782708 43 18343866623954232778 14117953 113 18412262840356683535 14856354 85 18410297977715750743 14950920 106 17632582690474382209 14955137 171 18131068195913848488 15021287 119 17489298690286943684 17492 89 18120658195878664763 18608769 82 18411418372323754210 18927931 339 18260554390007653449 21236236 1 18339079293917496732 23559900 14 18409158926952136081 350125 39 18412824690418967092 397830 11 18343291583963513312 4616759 239 17987224535253442488 484989 97 18341615902615026314 5104073 3 18201159935590065169 8863177 126 18411698794764432768 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 551.48 17.22 4.65 1.12 27.02 0.2 0.15 -14.98 1 -5.1 -0.31 -0.73 -0.07 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1133.391 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 319 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 18 6 7 23 57 34 56 12 49 41 26 16 40 46 55 50 30 43 21 61 52 54 28 35 15 29 24 20 63 48 38 45 58 27 47 25 53 5 44 11 13 60 10 17 62 39 3 51 31 59 36 9 19 42 37 14 32 4 33 2 22 1 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.18 10 -0.55 11 -0.62 12 0.28 13 0.28 14 0.08 15 0.12 16 0.08 17 0.28 18 -0.15 19 0.18 2 -0.33 20 -0.15 21 0.57 22 0.29 23 0.28 24 0.41 25 -0.15 26 0.09 27 -0.15 28 0.16 29 0.63 3 -0.36 35 0.15 36 0.15 37 0.37 38 0.4 4 -0.68 41 0.4 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.36 6 -0.68 7 -0.57 8 -0.65 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 29 anion 6 11 24 25 26 27 28 rings 6 14 15 16 18 19 20 rings 29 1 0 1 0 0 0 0 1 3