68205116 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 9 9 9 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 23 24 24 25 27 27 28 28 29 30 30 31 31 32 32 33 34 26 26 26 12 20 37 11 17 12 17 25 32 29 34 10 11 12 13 14 15 18 19 16 35 16 36 38 24 22 39 23 40 25 41 42 22 23 26 43 44 27 29 28 30 45 31 46 47 34 48 33 49 33 50 51 52 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 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 49 50 51 52 -5.3651 -5.7543 -6.1256 0.0307 3.6791 2.3473 -2.1849 7.0398 1.2866 0.1266 2.5629 1.2503 -1.2345 0.2326 2.6396 1.4908 3.5107 -1.9067 -1.8683 -0.0759 -3.8464 -3.2125 -3.1743 4.7098 -1.5011 -5.2425 4.7292 -2.0349 5.881 5.9024 -3.3556 -3.4657 -4.0916 7.0203 -0.6469 3.6125 -0.5556 1.5828 -1.4263 -1.3585 0.5541 0.2688 -3.7177 -3.6595 3.8486 -1.4526 5.9431 5.9415 -3.811 -3.9968 -5.1227 7.9602 0.8087 -0.1142 -1.2202 0.5239 -1.4102 0.5942 2.5355 0.9243 -1.5754 -2.369 -2.1596 -0.1859 -1.861 -3.7542 -3.5482 -4.3442 -0.0742 -1.5532 -1.6806 1.909 -0.8853 -1.0654 -1.1929 0.7216 2.3727 -0.3641 2.0078 2.6059 0.2305 2.7528 3.0341 2.9527 3.2132 2.1707 -4.3937 -4.0346 0.2345 -5.4249 -1.6861 -1.9148 2.5269 2.0744 -0.8299 -1.0543 2.452 2.4621 -0.7606 3.7567 3.226 3.0752 3.5453 2.7099 -0.8096 1.1204 -0.7145 -0.0846 0.0705 -0.0549 1.2857 -0.6433 0.0453 0.0711 0.0944 -0.029 0.0226 0.1462 0.1693 0.1954 -0.003 1.2056 -1.2068 0.2516 -0.0704 1.1592 -1.2533 -0.0309 0.1308 -0.12 0.4972 -1.1263 -0.585 0.4557 -1.2033 1.1711 -0.0372 -0.12 0.1674 0.2089 -0.858 0.2541 2.1721 -2.1384 -0.4006 1.2801 2.0917 -2.2158 0.9543 -2.0301 -1.0252 0.8629 -2.1701 2.1093 -0.0731 -0.1765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0410BA3C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.2818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.923 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266177231989285791 1100329 8 18122626321270150048 11135609 187 18337662015383437989 11136131 41 18188762856525829906 11513181 2 18200877266586364967 12355185 1 17986391315534691884 12390115 104 18340780277614435172 13140716 1 17904769134756006978 13631057 29 18342171189777527757 13911987 19 18263628722918509471 140371 6 18114195167345020035 14040221 97 18186803561038037221 14394314 77 18342184341411058833 14765038 42 18058747822749379569 14790565 3 18410858767838639624 14840074 17 18339927111787162565 15082195 135 18195799678939394206 15361156 5 18055082214691843452 15575132 122 18410572894245816213 19611394 137 17753059572707534403 21033648 29 18195800998100561240 21236236 1 18411420609231984896 21623110 236 18196091050053465913 21857420 4 13642893277070532021 23559900 14 18051686647079422402 283562 15 18339074998860594858 3380486 145 18117016544780292035 350125 39 18411138056434721848 4058900 60 18186525384749229042 46194498 28 17988089881017304382 469060 322 18261406563180392737 5265222 85 18265615557810534628 6036956 94 18046634674676305292 7288768 16 18040154015322977299 9981440 41 18334017202491848146 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 652.98 14.21 5.03 1.04 12.67 1.38 0 -10.15 1.07 0.23 -0.32 -1.02 -0.25 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1469.902 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 19 28 20 17 16 12 25 23 24 29 22 3 8 26 18 9 15 14 7 27 21 5 2 11 13 10 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.34 11 0.31 12 0.41 14 -0.15 15 -0.15 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.34 20 0.51 21 -0.14 22 -0.15 23 -0.15 25 0.17 26 1.16 27 -0.15 28 -0.15 29 0.16 3 -0.34 30 -0.15 31 -0.15 32 0.16 33 -0.15 34 0.16 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.87 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.62 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 donor 1 7 acceptor 1 8 acceptor 3 4 6 12 cation 3 5 6 17 cation 6 13 18 19 21 22 23 rings 6 5 6 9 11 12 17 rings 6 7 25 28 31 32 33 rings 6 8 24 27 29 30 34 rings 6 9 10 11 14 15 16 rings 34 0 0 0 0 0 0 0 1 3