14425 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 51 52 53 54 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 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 23 16 18 18 22 52 23 53 24 54 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 45 46 47 48 49 19 20 21 23 50 22 51 24 24 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 51 52 53 54 2.5362 4.4674 3.1345 7.2951 5.6781 -4.1544 -5.1072 -2.7469 -6.5575 -1.7916 -7.4441 -0.3771 -8.87 0.5421 -9.7512 1.9513 -11.1738 3.8035 4.2976 5.5787 3.4799 3.9432 6.0421 5.2242 -4.0956 -4.5745 -4.703 -5.1095 -2.8087 -2.3312 -6.9837 -6.5609 -2.2018 -1.7435 -6.9864 -7.4826 -0.4168 0.0257 -8.8277 -9.3313 0.1223 0.5924 -9.3287 -9.7712 2.56 1.9176 -11.6336 -11.7872 -11.1916 6.2209 2.4773 2.2872 7.7138 4.9781 1.8395 2.6294 -2.9038 -1.6176 -3.567 1.1727 0.2014 1.1847 0.2056 2.1467 -0.8261 2.1418 -0.8815 3.0983 -1.9296 3.1317 -1.8908 1.7268 0.333 0.0023 -0.6463 -1.9563 -1.3078 -2.2871 0.9069 2.1847 -0.8141 0.4283 1.4603 0.1704 1.2064 0.0078 3.1629 1.8777 -1.8184 -0.5985 2.4353 1.1227 -1.0911 0.1079 4.1107 2.774 -2.9285 -1.7518 3.839 3.4626 -0.9131 -2.6488 -2.0911 0.7609 -0.4185 -2.4953 -0.8167 -4.1033 0.2159 -0.7565 1.1001 -0.8925 0.2278 0.4275 -0.2779 -0.1738 0.2185 0.5399 -0.4835 -0.0451 0.0745 0.722 -0.6062 0.1428 -0.0683 -0.2708 -0.138 -0.5795 0.4259 0.5482 -0.4572 0.1065 1.4899 0.3769 -0.1786 -1.3517 -1.2337 -0.1338 0.0789 1.2975 0.4885 1.6025 -0.3867 -1.5559 -1.1009 -0.007 1.1506 -0.0365 0.7077 1.7686 -0.4485 -1.6876 0.7181 -0.902 -0.2442 -0.5653 1.0077 -1.0204 0.778 1.3471 -1.2521 0.6391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000385900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.7368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 168 17417821599713243127 10066227 49 18410572916917988847 11578821 258 8718565900392071063 12592606 108 18413671301761408537 12838863 1 18114453454379363186 13248334 5 18052536866470141337 13533116 47 18412262865319852553 13989917 61 18410576218883332403 14216079 64 18411418432458675093 14251757 52 9655581807919023765 14919807 6 17895458239239726373 14931854 50 18041566811029913370 15152005 1 18195528082499078846 15328684 2 17346055415438089961 17134984 74 18186516596886893298 19841028 212 18412823612386924811 20165401 70 18343298215340361495 20771845 140 16559037103872897885 20982279 24 18114760308755669299 2835820 82 18409729552386174443 2835820 83 18341052921569115055 33532 11 18341048606117966629 397830 11 11023818527247520093 406291 66 18343301453508085135 439807 62 18410576206430355997 46194498 28 17385729110319698412 57676310 108 17345210922042501190 57676310 82 17843948472904533328 57828716 16 17274833441647428001 96874 4 18272086085339954507 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 464.56 31.43 4.08 0.81 92.18 0.11 -0.02 -31.38 5.2 -5.81 -0.59 -0.34 -0.08 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 918.26 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 276.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 22 40 46 43 61 4 60 39 57 59 48 5 58 37 45 36 50 20 53 11 56 15 12 38 54 44 27 23 49 13 29 17 52 31 9 10 55 47 30 33 35 41 42 14 24 25 64 63 18 16 51 26 34 8 21 32 19 62 6 3 7 2 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 16 0.28 18 0.63 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 3 -0.53 4 -0.53 5 -0.53 50 0.15 51 0.15 52 0.45 53 0.45 54 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 17 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 6 19 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 14