60158468 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 16 8 8 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 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 1 1 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 36 36 36 37 37 38 38 39 40 40 40 4 5 7 27 16 17 11 13 17 11 15 10 20 21 16 18 24 11 12 14 41 13 42 43 16 44 15 19 22 18 45 46 26 47 23 29 25 48 28 49 25 31 30 50 51 52 28 53 33 34 54 32 55 36 56 57 35 58 35 59 37 60 38 61 62 40 63 64 39 65 39 66 67 68 69 70 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 10 8 12 11 14 2 1 11 6 10 7 41 2 1 13 6 16 12 44 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 -0.0404 3.1072 2.134 -0.1534 0.6161 1.405 0.6305 -1.8638 3.8882 -0.3382 0.2234 0.3198 1.5467 0.227 0.6766 2.9031 2.316 3.5774 0.2776 -2.6888 -2.6034 1.1859 -3.9972 5.2795 -3.9279 0.7834 -1.6729 1.2314 -2.3801 5.8443 -5.0508 -3.4415 -1.949 -2.684 -4.757 5.1042 -3.2365 -3.9714 -4.2476 5.7265 -0.4694 0.5753 -0.3335 1.5788 3.4107 4.3886 -0.0773 -2.1839 1.5873 5.3865 5.8502 -4.7576 0.829 1.6315 -1.3735 6.9006 5.8271 -6.0808 -3.2373 -1.1844 -2.4932 -5.5658 5.1253 4.0521 -3.4524 -4.7623 -5.2512 5.6911 5.1824 6.7715 2.0122 -2.005 -0.7731 1.3151 3.3042 -1.327 0.9745 -0.7863 -1.8039 -0.743 -0.4758 -2.0899 -2.2697 0.451 1.4364 -1.9743 -1.2951 -2.0643 0.6677 -1.7358 0.1283 2.6447 -1.4077 -1.5964 -0.2293 1.8821 2.2039 2.8651 -2.8486 -0.3032 -2.2292 -3.6486 3.2341 1.3229 -3.3455 0.9383 3.3833 1.472 2.5021 2.2144 -0.7415 -2.1064 -2.9534 -3.2895 -3.137 -1.732 -0.0815 0.9779 3.3972 -1.5864 -2.4557 0.2969 2.0682 3.7991 -3.0817 -0.2319 -0.3189 -2.0037 -4.5139 3.9413 0.5145 -3.9808 0.9665 0.9045 4.1869 0.7952 2.6213 2.2316 3.0888 2.3065 -1.891 2.0935 -2.9549 -3.1586 -1.8177 -0.8162 -0.7334 0.8767 -0.1075 0.7434 -0.7052 1.1473 0.2695 1.4951 0.617 0.8831 -1.8594 -1.5192 2.8657 0.3171 1.5774 1.0657 0.6787 0.254 1.4735 3.3367 -1.2413 2.4423 -0.4731 -0.3242 0.2308 -0.9061 -0.3424 -1.6245 -0.5607 0.1789 0.1735 -1.1088 -0.2097 -0.3661 -1.5075 2.2132 1.0182 -0.1341 -1.6583 -2.1699 3.5659 2.0927 0.3991 1.3441 -0.1169 1.9255 4.4063 2.8271 -0.7987 -0.0357 -1.4191 0.4917 -1.5316 -0.0366 -2.3243 -0.9117 1.2745 -0.1249 0.8713 -1.4189 0.188 -1.46 0.0049 -0.0535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F20400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.0743 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18272094846910689318 11578080 2 18410577262238411089 12156800 1 16808377723020723908 12608794 3 17971785321535060657 13149001 5 18128238026944532809 14787075 74 18339928220506390970 14790565 3 17760929541736526089 14955137 171 17060064804000526994 15406563 42 17968100876031122804 19319366 153 17334203534457300657 20600515 1 17916319250554187698 20764821 26 18262221245050127465 23419403 2 18200294611338228504 244849 19 17845350284718390433 27425 322 17125941789586277977 3493558 16 18411144597791739716 350125 39 18341895229712853291 392239 28 18187085006049786980 469060 322 17606996959968709065 57527306 92 15958458533358962541 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.63 9.78 4.59 2.57 6.12 0.5 0.29 -4.08 -1 -3 -0.47 0.81 1.35 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1735.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 420.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 14 24 10 30 6 28 34 40 36 20 29 35 31 27 39 38 26 37 4 3 32 33 18 15 11 19 25 5 21 41 13 7 16 22 17 12 2 9 23 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 0.3 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.65 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 7 -0.69 8 0.05 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 1 5 acceptor 1 8 cation 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 25 rings 6 14 15 19 22 26 28 rings 6 20 23 29 31 32 35 rings 6 27 33 34 37 38 39 rings 6 6 9 13 16 17 18 rings 40 3 3 0 0 0 0 0 1 4