70684849 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 8 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 2 2 3 4 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 16 17 17 17 5 7 6 15 15 5 6 9 8 10 12 18 19 11 20 14 21 11 22 23 13 24 16 17 15 25 26 27 28 29 30 31 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 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 1.2297 -3.2293 -3.9245 -0.9787 0.0047 -2.2109 2.3624 -0.2566 -0.7604 -2.4855 -1.4986 3.4601 4.0862 -1.7298 -3.0433 5.181 3.7935 2.7149 2.0859 0.496 0.1945 -3.4514 -1.6954 3.7751 -1.5743 6.1164 4.9121 5.3716 3.5119 4.6851 2.9828 -0.8618 0.4032 2.5774 -0.1852 -1.1626 -0.5543 -1.1211 -2.486 1.2046 -1.8692 -2.8378 -0.1637 0.7098 2.1057 1.739 1.5943 0.9078 -2.1381 -1.0776 -3.2589 1.5067 -2.1416 -3.8684 -0.2066 3.145 1.4074 2.6483 1.4253 1.9497 0.6819 0.2834 0.9954 -0.4054 -0.219 0.3106 0.4775 -0.2223 0.1691 0.1107 0.6739 -0.5923 -0.4232 0.5127 -0.2984 0.4966 -0.0648 0.2377 -1.7587 0.3773 -0.8881 0.2437 1.0889 -1.0062 -0.704 1.5549 0.765 -0.3 0.1124 1.3028 -1.9457 -2.3533 -2.1375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043690B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.0219 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18413672409367319640 11640471 11 18041000648287817982 12173636 292 18411414007750881983 122479 349 18187651266911173898 12390115 104 18200609011845642185 13583140 156 16808130200124419827 13828863 39 14420991732246974598 14123255 52 18337671897495874836 14123260 362 18187657928806285604 14142880 1 18113894983279817269 14767858 380 18268689702780936061 14787075 74 17751085919112422155 14790565 3 18127417756922010777 15342168 16 17967823712325735028 16945 1 18270377457102980339 17134986 127 18122626046096785654 1741750 31 18412263917602060178 17834072 32 18411139095584633920 20510252 161 18342178894537445771 20645477 56 18341901813565083570 20671657 1 18193561056407054922 20871999 31 18272642489467941159 21524375 3 18191025603772503346 21864079 5 17823719627473770292 22620623 9 17632004351626810767 23227448 37 18340205296993478764 23352939 185 17841440533287081763 23366157 5 17902511485144727555 235170 7 17416984974717487356 23557571 272 18129386054591423434 23558518 356 18187368757280621794 23559900 14 18130785613014709034 2748010 2 17837466902796662547 3472631 163 18411421708854538852 394222 165 18045776780796486883 4028521 119 18342177773861983668 44154327 71 18265614269230090385 458136 41 17984430633484222315 474 4 17675927612263262784 68521 5 18267303312564576503 9981440 41 18335696191735084570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 8.17 3 0.97 10.03 0.31 0.26 -5.25 1.58 -3.08 0.1 0.71 -0.08 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 701.595 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 9 18 27 37 40 15 2 47 48 10 13 32 49 8 39 42 26 41 35 34 12 44 7 31 21 16 4 25 36 38 33 29 23 11 28 30 5 3 20 6 43 17 24 22 45 46 19 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 10 -0.15 11 -0.15 12 -0.29 13 -0.28 14 -0.14 15 0.71 16 0.14 17 0.14 2 -0.23 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.57 4 0.03 5 0.08 6 0.08 7 0.42 8 -0.15 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 acceptor 3 13 16 17 hydrophobe 6 2 4 6 9 14 15 rings 6 4 5 6 8 10 11 rings 17 0 0 0 0 0 0 0 1 1