54586128 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 8 8 8 8 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 6 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 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 14 14 15 16 16 16 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 28 29 29 30 31 32 32 32 18 30 19 31 17 27 32 8 11 9 12 16 17 38 9 13 14 13 15 17 12 18 19 33 15 34 35 20 36 37 23 24 21 22 25 39 26 40 28 41 29 42 27 43 27 44 30 45 31 46 47 48 49 50 51 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 4.3612 5.5338 -2.6192 -8.4224 2.3751 2.5999 -3.3371 1.2932 1.4069 -1.0952 3.5591 3.6698 0.0415 0.2648 -0.9831 -4.6586 -2.3904 4.6679 4.909 -5.6588 -6.1456 -6.1008 6.0126 5.633 -7.0745 -7.0299 -7.5166 6.5679 6.7759 5.5228 6.669 -8.8314 -0.0382 0.338 -1.8386 -4.9585 -4.6116 -3.096 -5.808 -5.7281 6.5471 5.374 -7.45 -7.3299 7.5993 7.5776 5.4443 7.2841 -9.5531 -9.3493 -7.9925 -2.6316 1.2841 -1.9326 0.8077 -1.1505 1.6186 -0.0687 -0.3733 1.029 -0.1664 -0.5413 0.8236 -0.9498 1.8029 1.2159 -0.5651 -0.7936 -1.4405 1.5286 -0.2001 1.1046 -1.1662 -1.3719 2.4232 1.4432 -0.8277 0.477 -2.5995 2.7496 -3.331 2.0309 -0.2291 -2.0359 2.8886 1.8749 -0.1348 -1.6517 0.8366 1.8657 -2.1859 -0.5664 2.7961 2.4612 -1.6265 -2.9149 3.4238 -4.3133 1.9445 0.2097 -1.035 -0.5987 -0.7416 -1.3702 0.5534 -1.9454 0.2139 0.1921 1.7312 0.3961 0.3849 0.79 0.0226 0.0118 0.5988 0.5769 0.7789 2.0414 0.9978 -0.1635 -0.1884 0.9828 0.9026 0.079 0.118 0.5649 -0.0812 -0.9048 -0.9849 -0.3152 -0.2034 -0.8303 -1.3714 -2.8365 0.6105 0.5637 0.8908 3.0038 2.1783 2.1201 1.6011 0.1296 0.5993 1.5459 -0.139 -1.5743 -0.253 0.0612 -1.2725 -2.2551 -3.5333 -2.3055 -3.4359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0340EB1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.952 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18273207600191001182 10554248 39 18341055142119207670 10835480 77 18335142028672528224 11408170 132 18335706005265896212 11475781 23 17167863075428567569 12082328 90 18412547614031573427 12124843 1 18337655453332260821 12539765 74 16733273464905824032 12838862 33 18341327907783814120 13008946 170 18060133276494348480 13383665 225 17749690519025120964 13533116 47 18343310249685360962 14040221 8 16805610227623375510 14400156 413 18409164446370441164 14856354 85 14057009351791284571 15064981 113 17203047358193972709 15064986 266 18413111659460072889 15082195 135 18115039583928746484 15183329 4 17560804342483204917 15276724 80 18412547591607983221 15419008 91 17748824159121656613 1577012 14 17918003763030388865 20028762 73 18059298647741468742 21150785 3 17346604109688588761 21279426 13 18259993664831727683 21781051 124 12103568635893471972 21792934 111 18410569566384822512 23081809 10 17846227635136488019 23522609 53 17630638710608540712 23559900 14 18341894147418063857 23576562 1 18195806504170020205 24771750 20 17466245427102933140 249057 25 17774171101913414338 255183 451 18056494863853667606 3633792 109 18409451353772795513 4073 2 18114472274192896018 4169191 19 18335995262797420865 4516262 110 18341334504958965276 45377200 153 15554164895474793917 504579 68 18131079246610934942 57359948 33 17675927595252271068 6328613 192 18408045126130982097 6698420 124 18042418954628187617 9962374 69 18271802385871644486 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.12 26.72 2.87 1.56 35.03 0.77 -0.64 -2.12 -14.33 -7.92 -0.5 3.97 -0.03 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1392.57 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 23 24 6 5 12 10 25 16 15 9 21 18 13 11 17 7 3 8 20 19 22 14 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.28 10 0.09 11 0.36 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 0.44 17 0.54 18 0.09 19 0.09 2 -0.28 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.01 31 -0.01 32 0.28 33 0.15 34 0.15 35 0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 -0.73 8 0.31 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 18 23 28 30 rings 5 2 19 24 29 31 rings 6 20 21 22 25 26 27 rings 6 5 6 8 9 11 12 rings 6 8 9 10 13 14 15 rings 32 0 0 0 0 0 0 0 1 2