69253023 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 8 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 8 8 9 26 5 27 28 14 15 6 8 23 7 24 25 11 12 13 15 13 14 18 16 29 17 30 31 19 32 20 34 20 35 21 33 22 36 37 22 38 39 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 5 3 8 6 23 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 -1.3636 -0.6566 -3.5484 2.5676 -2.9695 -3.868 -3.3316 -1.5874 0.6851 2.8288 -3.6963 -2.4717 1.4811 3.3378 1.2721 -3.2009 -1.9763 3.6611 4.6767 -2.3408 4.9963 5.5045 -2.8656 -3.9927 -4.878 -0.9932 -4.478 -2.9899 -4.3637 -2.1828 1.0556 0.7552 3.2734 -3.4841 -1.3068 5.0989 -1.9548 5.6364 6.5452 2.693 0.9044 3.007 1.4433 1.6656 0.7549 -0.6517 1.8243 0.7524 -0.3347 -1.6233 -0.9787 -0.1992 0.519 1.5416 -2.9222 -2.2774 -1.2884 0.3844 -3.2492 -1.4015 -0.5637 1.2552 1.1756 0.7147 0.2621 2.9456 3.5708 -1.3798 -0.2338 -0.8425 2.3104 -1.9492 -3.6786 -2.532 1.0286 -4.2602 -2.1397 -0.6449 0.7245 -0.6287 -0.858 1.0546 -0.754 0.0978 0.2234 -0.1146 -0.2894 -0.5509 -0.7084 1.2718 -0.9106 0.4499 0.6787 -0.5921 1.3882 -1.1609 0.8067 0.4562 -0.7845 0.2004 -1.7656 1.1054 -0.332 -1.3427 -1.2717 -1.498 -1.5308 2.0085 -1.6789 1.2349 -1.9332 -1.3182 2.2046 1.5758 0.5467 -1.258 0.5002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420B79F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.1983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045977 3 18271803489334763492 11370993 144 17846232011423455442 11552529 35 17488743526803482647 12346177 29 18334010588289262301 12363563 72 18192438678030575107 12500047 106 18262796263830294309 12553582 1 18120111716713236903 12633257 1 18059594497767198579 12990986 174 18264773340277120114 13402501 40 18343023285202745783 14081887 123 18411974758860265818 14251740 79 18339367357331789890 14251764 30 16518246429257774027 15042514 8 18261964050320321083 15352361 1 18340768264021202551 16752209 62 18113890563948367123 167882 2 17466776083940345973 17913733 40 17415829443984374160 19141452 34 18343590663652330739 20403669 9 18340207487242235175 21133410 58 17473533033618091895 221490 88 18342176713158120336 23559900 14 18411693322522897592 23728640 28 18333736810437518539 3027735 51 18408881820094127083 4015057 19 18058995272874078769 4921388 177 17968103014143776689 508706 21 18411136939411045687 5104073 3 18201431472449945480 5364581 5 18267854168249074984 559249 180 18041838381643254002 56633871 153 18123482837019381387 574716 61 16588603013992489382 5924683 9 18272366520718763111 59755656 520 18264480694844593749 602551 16 18333730217567656506 8809292 202 18411704274715440837 9709674 26 18339359772393060464 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.94 10.46 3.29 1.17 10.27 0.41 -0.11 3.15 0.65 -4.55 0.01 0.03 0.21 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 940.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 17 6 19 18 15 22 30 42 43 28 37 35 12 25 29 23 3 33 39 41 5 20 38 36 26 24 2 4 9 40 34 21 10 7 11 14 27 32 31 13 16 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 11 -0.15 12 -0.15 13 -0.15 14 0.31 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 -0.15 26 0.37 27 0.36 28 0.36 29 0.15 3 -0.99 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 0.33 6 0.14 7 -0.14 8 0.57 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 10 14 18 19 21 22 rings 6 4 9 10 13 14 15 rings 6 7 11 12 16 17 20 rings 22 1 1 0 0 0 0 0 1 5