70559910 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 8 8 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 10 35 10 4 5 6 17 7 8 10 9 18 19 11 12 20 21 22 23 24 25 13 26 27 14 28 15 29 30 31 32 16 33 16 34 36 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 3 4 5 6 17 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 3.0975 3.6356 0.3867 1.3035 0.7762 -1.1074 1.1416 0.9726 0.119 2.7878 -1.7569 -1.8201 0.5979 -3.1194 -3.1825 -3.8322 0.5687 1.8587 0.6107 1.4033 1.8015 0.1192 0.9519 1.7408 0.0161 -0.9694 0.3298 -1.2246 -1.3565 1.6784 0.3729 0.1023 -3.6264 -3.7369 4.0484 -4.8929 -0.6886 -0.4827 0.1619 -0.9865 1.581 -0.1216 -1.1077 -2.3774 2.7503 -0.6898 -0.9797 0.4781 4.1193 -1.238 0.2198 -0.6382 0.1876 1.706 1.6963 -0.1767 -1.8858 -1.3761 -2.3534 -3.1084 -2.7675 2.7169 2.6491 -1.4395 1.131 4.2225 4.2752 4.9082 -1.9025 0.682 -0.5023 -0.8395 -1.3751 0.8079 -0.3406 0.2395 0.1614 -0.1753 1.7733 -0.3459 -0.5895 -0.053 -1.0626 0.8628 -0.1311 -0.9118 1.0137 0.1263 -1.4262 0.031 1.2377 2.2867 2.1771 2.0577 -1.4409 -0.0637 0.0155 -0.4805 -1.661 -1.8901 1.5934 -0.2721 0.9286 -0.7054 -1.6054 1.8254 -1.5276 0.244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434A8A600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.0066 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10989021 7 18411417349409680125 11132069 177 18201149971323752178 12553582 1 18409732833176582135 13132413 78 18341336625728466357 14993402 34 18413110558688052007 15490181 8 17762052546476124016 16945 1 18408326587732303631 19868273 325 18337386046079209037 20361792 2 18410283705713466351 20645477 70 18193266619561988519 20671657 1 18049725414498374316 20671657 53 18411128152208111999 20711985 327 18411132554285755372 21041028 32 18336278881010122417 21061003 4 18259981582956438823 21339142 126 18195241127105960122 21524375 3 17543903967842850349 22112679 90 18269855162824666637 2255824 54 18266462186010552749 23388829 49 18413671313897302153 23402539 116 18412819167027513078 23419403 2 14427336927608560523 23557571 272 18265607685266485894 23558518 356 17253151337738812388 23598291 2 18200605786404258941 2748010 2 18266718277641393004 305870 269 17977666742592674373 3286 77 17968376861643847347 34934 24 18264206911689936729 4175511 71 18340218435398533973 474 4 18122340456515408496 568465 68 17458926888829238459 6992083 37 18201171948824341257 7364860 26 18197498634905087333 81228 2 17974008349289222969 9981440 41 12760294888481662782 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 317.53 5.21 3.13 1.22 1.84 4.59 -0.21 -2.4 -0.1 -1.63 0.5 -0.05 -0.36 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 641.572 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 30 40 53 63 64 65 24 19 61 58 60 62 59 26 16 17 35 33 50 44 28 32 49 42 31 54 51 10 52 41 48 21 13 39 7 11 29 18 57 27 3 46 20 6 55 45 14 4 9 36 12 8 56 47 5 23 34 38 2 22 15 37 43 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.66 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.57 28 0.15 29 0.15 3 0.14 33 0.15 34 0.15 35 0.5 36 0.15 4 0.06 6 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 3 1 2 10 anion 3 4 7 8 hydrophobe 4 3 4 5 9 hydrophobe 6 6 11 12 14 15 16 rings 16 1 0 1 0 0 0 0 1 1