8484866 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 16 16 16 8 8 8 7 7 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 18 18 18 19 19 19 20 21 21 21 22 22 23 23 24 11 15 13 14 17 16 19 16 20 24 15 17 31 17 18 32 10 11 12 13 25 26 14 15 16 27 28 29 30 20 33 34 21 35 36 22 37 38 39 23 40 24 41 42 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 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 -0.3308 1.9091 -1.232 2.6554 4.2633 -4.114 0.3069 -1.9692 2.022 3.2163 0.8203 1.9808 2.8649 0.4533 0.7638 3.0656 -0.9776 -3.3646 3.6829 -4.1157 3.0398 -4.8106 -5.2901 -4.8396 3.9275 3.7276 3.7809 2.278 -0.1968 -0.0928 1.0374 -1.6845 -3.788 -3.4188 4.3042 4.3045 2.3996 2.3988 3.7977 -4.9637 -5.8888 -4.9429 -0.9306 -4.6409 3.7498 2.0479 0.4997 -0.5915 1.6156 1.3142 -1.5222 -2.3042 -2.0988 -0.0983 -3.695 -3.5486 0.3521 0.8019 2.1558 1.6592 2.9926 0.4506 4.2908 0.1932 -1.13 -1.5634 -2.3881 -1.7644 -4.249 -3.6313 -3.7573 -3.8223 2.3064 0.3943 2.0212 2.4619 2.5938 3.1671 4.6906 4.1273 5.0374 0.8576 -1.697 -2.4869 0.9458 0.3266 1.2948 -0.5133 0.01 0.5235 0.9336 0.3479 0.0803 -0.3798 0.4569 0.2135 -0.906 0.441 0.6722 -0.0919 0.8063 0.1406 -0.8334 -0.3285 -1.2724 -1.4639 -1.3146 -0.0895 0.452 -1.1858 -1.1349 -1.8291 -0.4156 1.35 1.0891 0.0314 1.0833 -0.6023 -1.6427 0.0516 -0.479 -2.145 -1.5251 -2.302 -2.0127 0.4613 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0081780200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.3379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.681 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17047904338583548496 10090160 65 18410007771165589080 10616163 171 18056194666512950895 10940486 97 17836935490429224244 11069576 57 18270098155305934071 13911987 19 18120669173261412629 14790565 3 18122638407297890073 15099037 8 18054225432207117297 15537594 2 18059854026168109671 17492 89 18269273461276308447 18681886 176 18337101359036965912 19319366 153 18268699679177724071 20028762 73 18342735235052968446 20642791 105 17687181307137385920 20775438 99 17626937930889977628 21634736 98 18267585697958186115 221490 88 18338242535572871899 23379529 103 17916025651144147071 235170 7 17749379361323023271 23558518 356 18268161854877903657 23559900 14 18267292149859749681 23566358 27 18267039262280566617 23598288 3 17558261034428211325 266924 87 18411424972992149656 340366 18 17762909757777604005 352729 6 18265628735096460704 3737641 26 18341342128119441547 394222 165 17896308289606110672 4280585 95 17904470805990542850 4409770 3 17760379077268189504 46194498 28 18040987471766127813 463206 1 18342170111835889783 484989 97 18049170152783916866 6669772 16 17624968722497073241 7164475 11 18270397161864152232 9709674 26 18336270037687927067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.89 9.38 6.09 1.18 11.68 0.22 0.15 -1.52 4.12 -6.93 0.42 0.52 0.51 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 974.76 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 65 51 40 105 31 89 52 79 48 71 42 13 91 83 61 97 19 24 22 94 58 49 5 21 92 77 15 29 84 69 55 103 95 27 86 7 81 35 60 30 28 67 32 102 4 59 85 47 41 3 98 25 46 82 12 50 100 54 63 106 68 17 44 90 18 96 36 53 10 74 88 72 93 8 107 34 37 26 33 64 16 78 43 73 104 9 80 11 57 75 2 70 87 6 56 66 62 76 14 39 101 23 45 20 38 99 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 0.18 11 -0.14 12 -0.09 13 0.23 14 0.41 15 0.1 16 0.81 17 0.5 18 0.48 19 0.28 2 -0.46 20 -0.04 22 -0.15 23 -0.15 24 -0.01 3 -0.38 31 0.37 32 0.37 4 -0.43 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.28 7 -0.49 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 11 12 15 rings 5 6 20 22 23 24 rings 6 2 9 10 11 13 14 rings 24 0 0 0 0 0 0 0 1 7