16046196 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 45 46 47 48 49 50 17 8 8 7 7 7 7 6 6 6 6 6 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 28 28 29 29 30 30 31 27 11 25 11 12 37 14 18 41 16 18 22 25 46 9 10 11 32 10 33 34 35 36 13 15 14 38 16 17 39 17 40 19 20 21 23 42 24 43 23 24 44 45 26 27 28 29 30 47 31 48 31 49 50 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 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 45 46 47 48 49 50 6.9943 -6.4932 4.7701 -6.9233 -1.9992 -1.7909 4.443 -8.7275 -9.2733 -9.5355 -7.254 -5.6509 -4.5251 -3.2805 -5.5256 -3.1236 -4.2655 -1.1457 0.2872 1.0913 0.868 3.0574 2.4765 2.2532 5.1977 6.6659 7.5363 7.1092 8.9064 8.4793 9.3779 -9.1881 -10.0995 -8.5996 -9.0446 -10.5371 -7.698 -4.5455 -6.4107 -4.1785 -1.746 0.6587 0.2704 3.0911 2.627 4.9579 6.4211 9.62 8.8467 10.4447 -1.4439 -2.1151 -1.8564 0.0861 -0.0004 2.1073 0.4251 -1.464 -2.6178 -1.2133 -1.2071 0.6392 -0.1463 0.459 1.9641 1.7767 2.5512 1.0201 0.8676 1.9683 -0.3804 0.5726 1.8208 -0.528 -0.7395 -0.5832 -0.8791 -0.1319 -0.7177 0.0295 -0.2634 -1.2535 -3.1682 -3.2218 -0.8895 -0.8204 0.713 -1.1731 2.5627 3.5815 -0.9275 2.9493 -1.2548 2.6869 -1.5243 1.276 0.0932 -0.9416 0.3817 -0.1381 -2.3897 0.8418 -0.2644 0.1253 0.2271 -0.4466 0.2 0.5952 -0.1703 -0.6292 0.5362 -0.0323 0.2365 0.0606 -0.456 -0.3602 -0.6258 -0.0879 -0.0148 0.2809 -0.2389 0.1286 0.3527 -0.1671 0.0066 0.1788 -0.8503 1.4072 -0.6445 1.6131 0.5872 1.5545 0.263 -0.7658 -1.5389 -0.5021 -0.0815 0.5654 -0.6616 -0.9555 0.5423 0.4621 -0.4846 0.5849 -0.3562 0.4171 2.2169 -1.4334 2.5725 0.7477 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F4D87400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.1726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.854 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18342741818942303993 10162869 55 16950284014618412718 10299344 5 17530684282392220360 106641 1 17988922288781025896 11135609 99 18337955700967358975 11211813 128 18343584031732650710 11409948 35 8790623511599117840 11409948 41 15285902638626432032 11409948 8 18271796974317821152 12013929 94 18410294722716108770 12089408 11 17676488316138971664 12539745 222 17989210326895565993 1361 4 18261672554299179338 13811026 1 18408886256367322489 14202775 3 18339364064126660182 14251764 18 17458346317199968656 14344974 52 12252189597888659171 14428016 248 13830128425501976002 14429380 56 15357986672651935870 14918687 75 17418084473618708047 15065858 18 18340480085634179952 15183329 4 17603593985220569556 15419008 47 18129933499961976704 15419008 91 18268691880145602048 15461852 350 18113339695453138885 15510794 2 18201720621884432030 15554971 5 16950283979837064772 15706992 2 8502381070793964023 15849732 13 18130783439645239092 15979999 66 17458347450560419084 1754911 235 12973602253062030211 1818759 1 18342179977259477423 18335252 114 14201401590821755478 18335252 98 18343584023738600470 18608769 82 18411417323544846403 19302320 297 12679459811172097763 20105231 36 18060143116127228046 2026 5 18341897355268568711 21130935 74 18198342862409239658 21150785 3 16660365874394418804 21267235 1 18411139143187905309 232437 2 18409167697744209786 23524908 199 12540682705500292696 23569917 315 18267587902369074986 23569943 247 17763754187625358266 23576562 1 13407373935769243723 24771750 20 18264215880331413140 3178227 256 17561363993806771144 335507 130 18272649065331897060 3383291 50 18411702101457357771 4339292 15 18335976541667168351 4461854 278 17703792543556800231 44802255 64 12829484871049099841 504579 68 15068621604299512417 54039377 194 18413673512809606317 59521270 166 17822285761859331847 59682541 35 18272645762649628976 636775 8 18410299107392382439 67123 10 18334576850163687080 9962374 69 18339355378931602189 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 35.3 2.28 1.12 2.86 0.29 0.26 -23.5 -2.03 4.75 0.36 -2.47 -0.34 2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1342.588 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 9 4 6 10 3 11 5 8 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.18 10 -0.2 11 0.63 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 0.23 17 -0.15 18 0.13 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 0.54 26 0.09 27 0.18 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.27 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 6 -0.57 7 -0.55 8 -0.1 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 donor 3 5 6 18 cation 5 5 6 14 16 18 rings 6 12 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings 31 0 0 0 0 0 0 0 1 14