24881940 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 35 8 8 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 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 4 5 5 5 6 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 16 16 17 17 19 19 19 20 20 21 22 22 24 24 26 26 27 28 27 23 25 7 8 12 18 21 45 23 25 49 9 29 30 10 31 32 11 33 34 11 35 36 37 38 13 39 40 14 15 16 41 17 42 18 43 18 44 20 21 23 22 24 46 25 26 27 47 28 48 28 50 1 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 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 19 20 23 21 46 5 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 -4.0038 -2.3321 -6.6795 5.7235 -0.4505 -4.491 6.9875 5.9288 7.6165 6.5233 7.8215 5.1115 3.6537 3.1513 2.7922 1.7877 1.4285 0.9263 -2.7445 -3.7657 -1.4346 -5.1074 -3.1362 -3.461 -5.5072 -6.1058 -4.4557 -5.7771 6.8059 7.6969 6.5896 4.9764 6.9701 8.5778 6.7091 5.7998 8.5981 8.1743 5.6473 5.1938 3.8104 3.1684 1.4098 0.8128 -0.7155 -1.0883 -2.4417 -7.1457 -4.7782 -6.5628 4.6395 -2.927 -1.5328 0.3533 -1.2988 -2.1886 0.8834 -0.3146 1.8847 0.6473 1.267 -0.5658 -0.7578 -2.0344 0.3391 -2.2142 0.1595 -1.1172 -0.5754 0.4946 -0.3738 0.1618 -1.9977 1.8484 -1.2411 1.1488 2.8305 2.4811 1.4028 0.0701 -1.1848 -0.6792 2.7673 2.2307 0.1153 1.4427 0.4945 2.0279 -1.5245 -0.1595 -2.8982 1.339 -3.2145 1.051 -2.261 0.6296 2.1678 0.8973 -3.1482 3.2316 -0.5137 0.2607 0.735 -0.2299 -0.2436 0.489 -0.7604 1.0631 0.2097 2.0928 1.5882 -1.189 -0.9411 -0.6889 -0.9615 -0.4571 -0.7299 -0.4776 0.0058 0.015 -0.2203 0.2639 0.2578 -0.2156 0.5155 0.2808 -0.1982 0.0498 -1.7092 -0.9634 0.9539 1.4654 0.2971 -0.1869 3.0326 2.313 1.5315 2.293 -1.2155 -2.2072 -0.6685 -1.1623 -0.2614 -0.761 -0.0715 -0.4089 -0.4139 0.4727 0.6627 0.0667 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BAB1400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.6658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18409167744661653010 10087517 78 18334858320597640861 10290309 65 18272655593281935791 10369192 42 17275112725984932863 10411042 1 17977111477243477251 10554248 39 15841557336761073276 10835480 77 18271806787395003476 10939801 23 18262238954124397084 11497681 19 16557042684327642455 11761917 142 18338796693813205864 12107183 9 17539126156365979811 12838862 33 18260822654403927469 13073987 5 18334016055730447627 13111901 137 17704061881393515824 13383668 251 17487602238408165827 13403585 85 18411421717617877247 13560911 43 18262523701100945633 13685833 64 12324237270314795446 13911987 19 16845289406844988991 14028597 1 17313096432692017544 14251764 18 17749390399383659686 14395042 24 18115041757930998241 14461889 52 18410577301383720778 14598715 104 18201709653018344040 15183329 4 16588027913871979754 15326921 28 17752753646434775069 15328684 2 17822280267810794280 15419008 145 18187917358180797432 16079462 125 18060416911311671846 16989713 51 17344904346047843246 17686467 74 17986667272227402307 18608769 82 18412829114250710147 19377110 9 17676203563638023218 21033648 29 18411423877796698391 21130935 74 18334859381323434834 21315759 40 16443349818449685467 21859007 373 18341612569119187292 23522609 53 17314253145179538876 23559900 14 18413388744120623497 23569914 2 17694736876018421704 23569917 315 9078241451353444137 249057 25 17385733520696515301 3663271 9 18040429997700660986 4073 2 18187093866425355186 44249763 50 17774707754029975398 5104073 3 18188492371747599498 5109719 28 18341623658851586320 5364581 5 18196649816297381944 636775 72 18413670214423234440 6371009 1 18260547844329925341 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.49 22.78 3.67 1.16 25.96 3.01 0.34 11.74 6.87 -6.61 -0.29 2.4 0.16 2.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1190.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 35 38 44 8 30 41 10 25 9 28 22 18 31 14 24 11 43 39 29 2 26 33 32 5 46 27 17 12 34 42 13 16 6 23 7 20 36 40 37 3 4 15 21 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.11 12 0.41 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.01 2 -0.57 20 0.03 21 -0.05 22 0.09 23 0.62 24 -0.15 25 0.54 26 -0.15 27 0.11 28 -0.15 3 -0.57 4 -0.81 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.6 50 0.15 6 -0.49 7 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 6 13 14 15 16 17 18 rings 6 20 22 24 26 27 28 rings 6 4 7 8 9 10 11 rings 6 6 19 20 22 23 25 rings 28 0 0 0 1 1 0 0 1 9