70396338 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 10 11 14 23 11 16 44 14 7 8 25 26 11 27 28 14 29 30 10 12 13 15 18 19 17 31 16 32 17 33 20 34 21 35 22 36 22 37 38 24 39 40 41 42 43 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 1.4974 -4.1631 0.8194 5.933 -3.9482 -1.5484 -0.2602 -2.2789 2.1591 2.453 0.7332 0.8484 3.1337 -3.5471 3.7212 4.6958 4.402 0.0748 0.3605 -1.1869 -0.901 -1.6747 -5.385 -5.9381 -2.2073 -1.3157 -0.4799 0.2181 -1.6432 -2.5444 2.9293 3.9447 5.1576 0.4325 0.9496 -1.7913 -1.2812 -2.6583 -5.1902 -6.1071 -6.8745 -5.2189 -6.1204 5.9605 1.3426 0.4177 1.8803 0.6683 0.7144 2.1622 2.8915 1.5952 -0.8432 0.4919 2.0052 -1.3909 -1.6705 0.8698 0.9997 0.1725 -1.1626 -1.9236 -1.3855 -2.4511 -1.9128 -2.4455 -0.2979 -0.7278 2.8562 1.349 3.7438 3.3117 0.8785 2.4109 -2.7161 2.041 -1.812 -1.9305 -0.9832 -2.8623 -1.9086 -2.8534 -1.1803 0.3513 -1.2793 -1.3635 0.1429 1.6067 0.8737 -0.9472 -1.2985 -0.8015 1.3307 1.015 0.6363 -0.204 0.0359 0.3132 -0.0844 0.3224 -0.5225 0.1855 0.0321 -0.526 -0.8035 -0.7088 1.6291 -0.4332 1.9047 0.8735 -0.7402 -2.0822 1.5509 1.713 -0.0178 1.5288 -0.7331 -0.8856 -0.7409 0.2512 -1.2373 -1.7357 2.45 -1.2364 2.922 1.0875 -0.1204 -0.2327 -1.9608 -2.6092 -2.7207 -0.5471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043229B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.6261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18409738360757469614 11578080 2 17058919155802383250 11961588 58 17822286915849779776 12011746 2 18335419071390416181 12596599 1 17631462168040504213 13032168 30 18200037218159147041 13583140 156 16515692164476755561 14787075 74 18410855442959115149 14931854 50 18409161095967733943 15209289 33 18271813371543036289 17357779 13 18341056293122989458 173720 79 17967801752817054192 17492 54 18334006190622546217 19591789 44 18122350073479654666 20028762 73 18060129916838406135 20775438 99 17267464681932290447 221357 26 18341887502955606063 22393880 68 18265038151307951013 23559900 14 18340772662817170472 2871803 45 18335979753564655869 484989 97 18119527885225440975 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.56 10.23 3.03 1.47 3.62 0.37 -0.13 0.02 6 0.53 -0.61 1.32 -0.44 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 977.717 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 54 39 68 36 66 25 73 42 77 40 75 60 69 56 41 7 31 33 18 45 58 30 20 64 46 79 28 6 57 9 44 21 32 72 43 4 67 71 61 29 55 3 76 27 5 49 10 52 47 16 37 11 35 53 34 50 38 2 26 17 8 14 74 59 15 24 62 13 19 51 78 23 63 12 65 70 48 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.23 10 0.08 11 0.66 13 -0.15 14 0.66 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.53 44 0.45 5 -0.57 7 0.06 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 donor 1 5 acceptor 6 12 18 19 20 21 22 rings 6 9 10 13 15 16 17 rings 24 0 0 0 0 0 0 0 1 3