70696499 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 9 9 10 26 6 15 5 30 31 6 9 23 7 8 11 12 13 14 24 25 16 27 15 28 17 29 18 19 32 17 33 34 20 35 21 36 22 37 22 38 39 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 4 6 9 23 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 37 38 39 0.4653 1.3313 -2.686 -1.6222 -1.0778 -1.9599 -2.0022 -2.863 0.3044 2.7268 -1.2303 -3.6236 -2.9324 3.2261 -3.4987 -1.3118 -2.1609 3.1479 3.7684 3.612 4.2325 4.1543 -0.9879 2.8743 3.2906 1.1109 -0.5417 -4.2995 -3.5884 -2.521 -1.0101 -4.0714 -0.7103 -2.2225 2.7309 3.8329 3.5516 4.6542 4.5156 2.3936 1.6391 1.545 3.2015 1.8395 0.9261 -0.445 -1.2322 1.9854 1.7238 -1.0499 -0.6105 -2.6153 0.4475 0.7601 -2.425 -3.206 0.2589 -0.5496 -0.9271 -1.7355 -1.9243 1.4911 2.5623 1.9597 1.3012 -0.4986 -1.1759 -3.2447 3.1585 3.7524 1.2782 -2.8883 -4.277 1.0278 -0.4154 -1.0739 -2.5123 -2.8477 0.9136 -1.1029 0.8688 -1.0176 -0.8802 -0.0893 -0.3507 0.4418 -0.2354 -0.7387 -1.3564 1.439 0.2084 -0.1257 1.6076 -1.5745 -0.7939 1.254 -0.9364 1.8233 -0.3673 1.0126 -1.9125 -0.0477 -1.6485 -2.0347 -1.9871 2.0732 0.8061 -1.4977 -1.6192 2.3699 -2.3513 -0.9644 1.8984 -2.0129 2.8977 -0.9985 1.4557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436BE3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.4917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17170961327792879593 11370993 144 17489583416770259682 11552529 35 17632005468265553150 11578080 2 18122602089144631829 11725454 13 15265964073145935049 12156800 1 14036228289425534390 12403259 327 17275390918831240809 12422481 6 18194990477642309673 12553582 1 18335700610865554126 12596599 1 18410009965920491778 12633257 1 17632007572973497866 13122387 1 18336540624996869370 13726171 33 18050321131411860284 15375462 189 18337116773257839928 15403338 16 17170391797902192611 15537594 2 18189353388362729074 16110190 28 18341054017550250482 17349148 13 18059576944784479479 17809404 112 17826474951751420786 1813 80 17458915932373116333 18981168 100 10230646308508066456 20291156 8 18334295374991706646 20442098 301 18410009944740644836 212916 134 17560254522239682465 21731516 1 18335413625308697944 2255824 54 17543352017184519524 23559900 14 17344939435998897724 23728640 28 18192975050710193721 339767 52 18265601242662807954 6786 2 15652656647277531237 7064713 232 18059586749846676027 7097593 13 18269281333708450581 90316 7 18409732876268589221 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.94 8.14 3.53 1.61 6.25 0.09 -0.32 3.88 -2.87 -1.63 1.04 -0.02 0.2 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 940.89 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 33 36 27 77 72 60 10 51 13 58 26 32 42 50 15 53 35 54 67 17 71 21 8 40 64 11 37 28 9 29 55 59 34 56 18 41 62 76 69 43 12 61 45 78 47 49 23 30 70 44 25 73 63 68 5 66 3 52 4 22 19 7 38 74 39 16 6 46 57 20 24 14 65 31 2 75 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.44 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 5 0.47 6 0.17 9 0.57 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 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 14 18 19 20 21 22 rings 6 3 6 7 8 12 15 rings 6 7 8 11 13 16 17 rings 22 1 0 1 0 0 0 0 1 2