5284603 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 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 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 19 19 19 20 20 21 22 23 23 23 9 18 7 36 17 21 23 8 14 19 7 9 10 11 8 12 13 24 17 25 14 26 27 15 18 16 28 29 15 30 31 32 33 20 17 34 35 21 37 38 39 22 40 22 41 42 43 44 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 6 7 9 10 11 1 1 7 2 6 8 12 1 1 8 5 7 13 24 1 1 9 1 17 6 25 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 42 43 44 -1.5733 2.8706 -1.4839 -3.947 2.9881 0.6891 1.8193 2.3704 -0.2549 1.2628 -0.3385 1.3513 1.2771 2.0651 -0.1091 0.7455 -0.4374 -1.5976 3.7561 -1.2189 -2.7035 -2.5027 -5.0287 3.1853 0.0806 1.9153 0.4665 2.2074 0.6175 1.2288 1.5599 1.3755 2.6321 1.4703 0.3986 2.473 4.3562 3.1243 4.4628 -1.1062 -3.3124 -4.9148 -5.9433 -5.1555 1.1048 1.4889 3.2947 -0.447 -1.2626 0.503 0.7378 -0.6783 1.6729 -0.1639 -0.397 1.5806 -1.5832 -1.4385 -1.4152 2.9029 2.6614 -0.0407 -2.4759 -2.1586 -0.7697 -1.8471 -1.269 -0.5354 2.2435 0.5465 -0.4231 1.8052 1.0451 -1.3083 -2.64 -2.2707 -1.7106 3.5322 3.4647 2.2073 -2.736 -3.3374 -2.3246 -2.9713 -2.4747 -2.302 -0.8749 -1.2086 -1.2494 -0.2605 0.338 -0.5476 -0.4685 -0.6438 0.3692 0.7505 -0.965 -1.9164 -0.0492 1.569 1.4218 -1.5944 0.8564 1.101 0.1907 -0.4882 -0.2113 1.2581 -0.1163 0.759 -0.1029 1.4731 -1.8384 -2.4404 -2.6265 2.217 2.1808 2.4839 1.3925 -1.4056 -2.4936 0.5761 1.9757 -0.7799 -1.0906 0.027 0.6119 1.9708 1.1193 -0.4487 -0.5576 0.9831 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A2FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.898 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18191310373052524467 10863032 1 18337115682267217642 10948715 1 17550945231669551808 1100329 8 17255672002721700139 12011746 2 18266457787832361300 12788726 201 18267040370165669222 13134695 92 18343300413709222821 13140716 1 18194104244836198009 14787075 74 18262229036463745542 14866123 147 17905893574300557835 16752209 62 17968937475024315871 16945 1 17755284687551077500 19591789 44 16969709888961585939 20510252 161 18335978653973523618 20511035 2 17325769674074981244 20600515 1 17822841086890152092 20691752 17 17749107777487319545 20905425 154 18412542132688199476 2334 1 18334844031209707245 23419403 2 18193246716082100484 23493267 7 15936415511729328307 23557571 272 18198909111256266310 23558518 356 18338242544263143436 23559900 14 18187652453108059814 2748010 2 17897726698208204467 3060560 45 17702673305164461636 463206 1 18410856534114008263 484985 159 15545207964085275382 495365 180 17842549923455474985 7364860 26 18195810901746558091 81228 2 18195265328998694848 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.87 5.4 3.22 1.47 4.81 2.01 0.14 -3.79 0.7 -0.6 -0.9 -0.56 -0.11 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1005.441 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 11 -0.14 13 0.14 14 0.27 15 -0.14 16 0.06 17 0.45 18 0.08 19 0.27 2 -0.68 20 -0.15 21 0.08 22 -0.15 23 0.28 3 -0.57 36 0.4 4 -0.36 40 0.15 41 0.15 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 5 1 6 9 11 18 rings 6 11 15 18 20 21 22 rings 6 5 6 7 8 10 14 rings 6 6 7 8 11 13 15 rings 6 6 7 9 12 16 17 rings 23 4 4 0 0 0 0 0 1 3