446202 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 15 8 8 8 8 8 8 8 8 7 7 7 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 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 2 3 3 4 4 5 6 7 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 26 26 26 26 27 27 28 28 29 30 30 32 33 34 34 35 35 36 36 37 5 6 7 8 19 20 17 44 18 45 21 31 53 31 19 22 23 23 24 22 29 25 29 25 54 55 32 33 52 27 57 58 18 19 38 20 39 40 21 41 42 43 24 46 25 27 28 47 48 31 49 30 33 50 32 34 35 51 36 56 37 59 37 60 61 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 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 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 17 3 19 18 38 2 1 18 4 17 20 39 1 1 19 2 10 17 40 1 1 20 2 18 21 41 1 1 27 16 26 31 49 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 52 53 54 55 56 57 58 59 60 61 -3.9492 0.442 2.3618 0.9299 -2.5752 -3.4582 -4.6541 -4.7992 -5.5119 2.1244 2.0863 4.5195 5.7446 4.6476 -1.0245 -4.2232 1.2444 0.2391 1.63 -0.4983 -1.7147 3.4276 1.357 3.3823 4.5998 -3.2857 -3.4776 -2.1589 5.635 -0.7978 -4.2906 -0.1079 -2.2668 -0.0845 1.2654 1.2894 1.9521 0.7699 -0.397 2.4048 -0.7844 -2.2656 -1.4157 2.0295 0.2578 0.2779 -4.2118 -3.0749 -2.5167 6.571 -3.1144 -0.8131 -5.1094 5.5443 3.7944 -0.5847 -3.7079 -4.2901 1.7829 1.8455 3.0202 1.7134 2.6141 2.3888 4.5745 2.5593 0.1747 1.9499 2.0718 -0.8336 0.9529 -1.0932 1.2393 -0.7283 -2.6547 -0.4816 -3.1873 2.1931 3.3254 2.2275 3.1936 2.2824 0.553 -0.0691 -0.718 -1.3626 -2.651 -2.1792 -1.9527 0.5149 -2.3657 -0.9004 -1.4256 -0.7915 -3.4524 -1.5184 -3.5583 -2.6049 1.2469 3.2817 2.9762 4.1718 2.4676 1.2334 2.4611 5.2774 -0.0209 -2.5141 -3.7289 -2.0238 0.9925 -0.1572 0.3209 2.8019 -3.1028 -3.1313 -4.203 -4.0669 -2.9028 -0.7772 -4.3928 -2.705 1.0848 0.8773 -2.1534 -1.4068 0.9506 1.0208 -0.3524 2.269 0.9958 0.6761 1.5603 0.3909 1.1551 2.0567 -2.4565 1.6722 -1.3108 -1.3855 0.1602 -0.0566 -0.1407 0.7601 1.169 1.3104 1.5054 -0.5312 0.9175 -1.2415 0.6275 -1.2835 0.9678 -2.052 -1.9716 -0.7399 -2.3049 -0.9846 -1.7553 -1.5636 -2.274 0.3665 0.3467 -1.0675 -0.0928 -3.0643 -1.4115 1.2177 -1.1061 -0.5524 1.4223 0.3585 -2.1907 -3.0333 -0.5226 2.1874 2.3157 -0.1347 1.6697 2.649 -2.9046 -0.5657 -1.9304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CEFA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.3172 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 112.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 15318813623684779735 11513181 2 17345757365686861039 11578080 2 15120443927726008180 12156800 1 18266765548346300342 12422481 6 18130504124689041738 12633257 1 18260556619248641699 12788726 201 17698732728827144853 13726171 33 17983329128502023809 14068700 675 17485894675132878189 14279260 333 18042388155270632002 14840074 17 18409448051386549924 14950920 106 18044098084297484715 19319366 153 17110729415029559013 20764821 26 18268168503887860191 3052486 1 18341623628570316836 35225 105 17417224585951819445 42626532 9 18047507501956354874 513202 73 18264763264980254242 56638632 33 15376838498999363971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.47 9.99 5.16 2.35 1.37 1.5 -0.56 -1.53 7.84 -1.33 -1.58 0.12 -0.56 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1480.724 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.4 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 97 123 18 56 2 75 14 98 5 136 72 64 101 122 71 45 90 99 86 121 78 3 48 37 19 89 30 96 106 134 35 81 57 116 109 117 46 111 58 44 128 103 36 132 23 87 135 77 10 63 54 41 33 127 131 84 62 88 112 60 95 143 139 125 38 70 100 83 8 69 47 115 27 91 79 42 74 133 118 110 43 40 80 66 138 120 129 32 65 28 51 6 141 21 73 39 50 102 61 53 92 11 31 26 49 93 34 108 142 82 67 13 126 68 7 104 9 55 137 105 17 85 15 107 114 22 76 25 29 140 130 52 94 119 113 24 20 16 124 12 4 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 1.51 10 0.05 11 -0.57 12 -0.57 13 -0.62 14 -0.9 15 0.03 16 -0.99 17 0.28 18 0.28 19 0.54 2 -0.56 20 0.28 21 0.28 22 0.11 23 0.04 24 0.23 25 0.41 26 0.18 27 0.33 28 -0.18 29 0.47 3 -0.68 31 0.66 32 -0.15 33 -0.3 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.4 45 0.4 46 0.15 5 -0.55 50 0.15 51 0.15 52 0.27 53 0.5 54 0.4 55 0.4 56 0.15 57 0.36 58 0.36 59 0.15 6 -0.42 60 0.15 61 0.15 7 -0.77 8 -0.7 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 22 1 14 cation 1 14 donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 23 cation 3 10 12 22 cation 3 12 13 29 cation 5 10 11 22 23 24 rings 5 15 28 30 32 33 rings 5 2 17 18 19 20 rings 6 12 13 22 24 25 29 rings 6 30 32 34 35 36 37 rings 37 5 5 0 0 0 0 0 1 3