70262069 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 16 21 15 8 10 15 7 11 26 6 7 9 8 22 23 10 24 25 11 12 13 14 16 27 17 28 18 29 19 18 20 30 31 32 33 34 35 36 37 38 39 40 41 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 7 13 28 17 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 -5.2949 4.6222 2.5298 -0.1939 -0.3159 0.2145 0.5562 1.6028 -1.6419 1.9832 -1.5381 -2.9236 2.7087 -2.6584 3.8943 -4.052 2.11 -3.9192 4.4932 3.1866 -5.3636 -0.4539 0.3022 1.5044 2.0587 0.0529 -2.966 3.7923 -2.5565 1.5024 1.5999 -4.8058 5.5674 4.0516 4.3414 3.8417 2.7309 3.8107 -6.4242 -4.9378 -4.915 -0.5665 -0.6813 -1.0787 1.4447 -0.7584 -2.1333 0.3035 -2.1963 -0.2556 0.2367 1.1317 -0.8364 1.3691 1.9678 -1.337 -0.0112 2.7384 1.369 -2.5338 3.812 -1.9841 -2.8637 -2.389 -2.1532 -3.1594 2.4036 -1.9137 1.3258 3.0427 2.8979 2.95 1.9968 -2.3731 -2.6707 -3.4304 3.7457 4.8078 3.7243 -2.2534 -2.4959 -2.3195 -0.1001 -0.8989 0.1041 0.1569 -0.0559 -0.1785 0.0499 0.4845 -0.0248 0.0558 0.1106 -0.0966 0.0265 0.179 -0.1496 -0.0308 -0.0128 0.1053 0.5542 -0.0396 -0.239 0.2892 -1.2413 1.5773 0.2351 0.2981 -0.2016 0.0735 0.2847 -0.9094 0.9331 0.1556 0.6872 1.5448 -0.0521 0.8364 -0.0435 -0.9358 -0.2786 0.6308 -1.1804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04301D3500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.9131 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18117831334024000605 10366900 7 17822297863758392923 10411042 1 18338233739891286626 10616163 171 18341613685974662431 10967382 1 18338797943531877809 11680986 33 18189906485434333216 11806522 49 18408887304271115031 12403259 226 18335977588737757949 12403259 415 18113613495930154509 12403260 363 18412823577689627889 12916754 54 18411138039528860449 13140716 1 18341613676957395249 138480 1 18410292480611655536 13862211 1 18337388232487133722 13955234 65 18339923843633880352 15042514 8 17761770672679144274 15196674 1 18411136905061213427 15442244 35 18411700941657594200 15536298 74 18342737429401448192 1601671 61 18196936574162467826 16945 1 18337099056200817032 17492 89 18410571808030806739 18681886 176 18341888580908403986 19591789 44 18411981386163770695 200 152 18271522018526361059 20028762 73 18201714076740343607 20645477 70 18410290345664243199 21267235 1 18411989044317481655 21709351 56 18339635655712696893 221490 88 18408610287628550955 22182313 1 18041820892151719068 2255824 54 18410293618766939236 23366157 5 18186801417917667512 23402539 116 18198052587250215790 23558518 356 17755299316600175410 23559900 14 18411408493440265081 2871803 45 18335413587144706655 312423 11 18272100408781885409 3286 77 18334574620648334446 335352 9 18266740186717722661 350125 39 18411420609237136201 3886686 26 16244875506332498778 4214541 1 18339079290107637641 4409770 3 17322661977843087244 474 4 18042687397756678020 5104073 3 18342178869263111985 5312544 6 18265613358633518893 59755656 215 18337675342729832324 67856867 119 18411694430492415776 7364860 26 18412545444424664576 9709674 26 18335703879414950155 9981440 41 17833261300953886200 9999458 23 18334857238134013430 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 9.91 3.46 0.67 6.22 2 0.01 -3.54 0.6 -3.67 -0.18 -0.2 -0.08 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 888.367 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 6 10 5 4 2 3 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 10 0.15 11 -0.15 12 -0.15 13 -0.29 14 -0.15 15 0.57 16 0.08 17 0.14 18 -0.15 19 0.06 2 -0.57 21 0.28 26 0.27 27 0.15 28 0.15 29 0.15 3 -0.47 32 0.15 4 0.03 5 -0.18 6 0.18 7 -0.2 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 4 cation 1 4 donor 5 4 5 7 9 11 rings 6 3 5 6 7 8 10 rings 6 9 11 12 14 16 18 rings 21 0 0 0 1 1 0 0 1 2