58939763 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 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 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 22 22 22 17 48 21 5 6 7 13 21 38 8 23 24 9 25 26 12 14 10 27 28 11 29 30 18 31 32 19 33 34 13 35 15 16 36 16 17 37 20 39 40 41 42 43 44 21 22 45 46 47 1 1 2 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 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 -3.5534 -4.5877 2.2636 -2.4022 2.6533 3.2929 0.9027 2.5498 3.616 2.9966 4.7325 -0.08 -1.429 0.5362 -1.8194 -0.8131 -3.263 2.9444 5.0761 -4.1839 -3.7574 -5.675 3.6987 2.1008 4.209 3.0464 1.5261 3.1724 2.7259 3.918 4.0201 2.3526 5.6301 4.4234 0.1461 1.2486 -1.0619 -2.0869 3.6046 3.2654 1.9274 5.4202 5.8739 4.2062 -6.0802 -5.9865 -6.1517 -4.5097 2.458 -1.7846 -0.1547 -1.2027 -1.4129 0.7386 0.1987 -2.5541 1.8161 -3.8978 2.7571 -0.6627 -0.3046 1.4083 0.9168 1.7637 1.2228 -5.0004 3.7772 0.3428 -0.9693 0.5438 -1.3451 -1.626 0.1625 1.1655 -2.6525 -2.3173 2.4093 1.3337 -3.8153 -4.1676 2.1776 3.28 -1.6223 2.1244 2.7175 -2.0818 -4.7733 -5.9516 -5.1287 3.2836 4.4404 4.3936 0.5541 1.472 -0.2733 2.6112 0.9369 -1.0245 0.0417 -0.6971 -0.5638 0.5364 0.1416 0.4445 -0.4952 -0.137 -0.0356 -0.3362 -0.2331 0.7241 0.3345 0.8237 0.3978 0.9092 -1.1099 -0.0366 -0.6243 0.0028 -0.8951 -1.4864 0.7259 1.5155 0.823 1.3175 -0.7337 -1.4342 -0.5206 -0.9819 0.2091 0.8767 -0.7888 1.1188 1.2833 -1.0976 1.7523 0.4732 1.2934 -2.0244 -0.7611 -1.3581 -1.0148 0.4856 0.5556 0.9158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0383597300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.7991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18337104687314561292 10554248 39 18267008489377909573 10759866 29 18342177769144899893 12107183 9 17765437547973293609 12293681 160 17987529280716825456 12788726 201 17418105282329127305 13140716 1 17695327553973860659 13533116 47 18341607088925851883 13540713 5 18201720600947672105 13631057 29 18055069028493748383 13955234 65 18336551534271284690 14528608 73 18268432506753754292 14790565 3 18267587003686513036 15042514 8 17114101067615560018 15196674 1 18272087176361874397 15230672 131 15024440589765618230 15250474 111 18271794718859103743 15442244 35 18198340654568825811 17492 89 18339641144755500787 1813 80 17898567567058409306 19784866 34 18338236093406517540 20286276 3 18338522928333504499 20600515 1 17409084700103549050 21054139 6 18270675501941745102 21267235 1 18272095937789599471 21421861 104 18337102363647804642 2255824 54 18411140191397347886 23366157 5 18336268934060530306 23558518 356 18196659488257608601 23559900 14 18059008359480550402 23566358 27 18338520742253231662 25147074 1 18059299755684126033 335352 9 17909829834622983701 474 4 18188494695768128268 5104073 3 18130508510092842115 53777708 50 18342178817227690017 59755656 520 18191863647172641420 6058803 2 18272087150254460539 67856867 119 18411694375142812856 77188 2 17976256834263712550 9709674 26 18336830801197364387 9981440 41 18264207088036479226 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 431.05 10.96 4.97 0.93 5.7 5.11 -0.01 -4.78 -1.82 -10.24 0.38 -0.04 -0.08 -2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 888.185 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 248.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 40 34 54 57 60 37 46 39 59 14 52 24 27 7 25 44 56 30 53 42 61 26 16 38 8 3 55 22 32 51 48 17 47 12 19 49 28 41 62 21 58 45 33 9 20 2 31 4 29 11 6 23 13 5 18 50 35 36 15 43 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.53 12 -0.15 13 0.12 14 -0.15 15 0.03 16 -0.15 17 0.05 2 -0.57 20 -0.12 21 0.62 22 0.14 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.55 48 0.45 5 0.37 6 0.37 7 0.1 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 18 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 6 4 13 15 17 20 21 rings 6 7 12 13 14 15 16 rings 22 0 0 0 0 0 0 0 1 15