69786088 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 53 53 8 8 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 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 17 17 19 19 19 20 20 22 23 23 24 24 25 25 26 27 27 27 18 21 22 27 16 7 9 28 8 16 30 8 11 12 10 13 15 19 17 29 18 31 20 32 16 22 23 21 33 18 34 35 36 37 21 38 24 25 39 26 40 26 41 42 43 44 45 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 -0.5699 6.9274 -2.086 -3.3528 1.3951 -1.3483 0.9359 -0.4059 2.6333 3.061 1.8462 -0.8374 3.4361 -3.443 4.2914 -2.7231 1.4148 0.0729 2.2208 4.6666 5.0943 -3.1022 -4.4848 -3.8033 -5.1859 -4.8452 -1.8082 0.6927 2.8923 -0.9415 -1.8695 3.1195 4.6209 2.1394 2.7611 1.3259 1.9248 5.2742 -4.7595 -3.5953 -5.9966 -5.3915 -0.9813 -1.4668 -2.657 6.0792 -2.4925 -1.8053 1.6698 0.1206 0.7011 1.4553 1.7406 -0.4755 -1.6148 2.495 3.0654 0.0858 -0.5107 -2.1931 0.7102 3.8199 4.1051 -2.2365 -0.4925 -1.6319 -1.7274 -0.4524 -2.8859 -1.611 -2.8277 -3.0905 -0.5283 2.3053 -0.2023 3.3095 0.9573 -3.0823 4.615 -3.0254 -2.6886 -1.4922 -0.0425 0.4885 -3.8657 -1.5659 -3.7292 -2.9646 -3.794 -3.4765 0.0225 -1.0816 1.2247 0.5345 0.3071 -0.2068 0.2406 -0.0121 0.0068 0.6882 0.4305 -0.0749 -0.9864 -0.2709 0.3766 0.0635 0.3678 0.115 1.7562 -1.2981 -0.6166 0.3199 -1.1965 -0.0149 -1.5314 -0.9407 1.777 0.6477 0.6545 -0.4388 -0.307 -1.5528 0.9095 0.5243 2.2908 1.3173 2.503 -2.0793 -1.6665 0.4007 -2.2527 -1.2026 2.4836 1.01 2.3517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428D9E800000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.3412 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18412825797855352270 10556698 54 17323175660764227509 10622 236 17342639378581879231 11056379 131 18124319303152697084 114674 6 18046058521623254547 12107183 9 18271539632772778977 12124843 1 18259700124870507015 12553582 1 18336547127212663897 12788726 201 18191585242168911554 13009979 54 17989497333141092753 13533116 47 18125157384706237503 13631057 29 18339361856317440382 138480 1 14880594773273194929 14114206 34 18262503789362925452 14117953 113 18201717311145493295 14251757 5 18263648372435631324 14659021 117 18337950087281358520 14790565 3 17690562987707541529 14866123 147 18269559330368209193 14931854 50 18114455691255814799 14950920 106 14117214192516285142 15250474 111 17974002848190770306 15968369 26 17902505231650881956 17492 89 18197775707999281783 19427546 20 18194127313844153092 20505436 4 17322130927007152424 20775438 99 17549514741578804783 21133410 32 16227764210268941538 23559900 14 18267011937962054981 23929065 36 18194666104664056704 255183 313 17910413692113978585 255183 451 18271525398407186799 3004659 81 18114177523651503974 3504750 166 17612582329922718130 4017518 198 16610244323405420830 4280585 95 18409441475806982760 4409770 3 18121500142164722397 463206 1 18334581247624960811 5486654 36 18338811060762569577 6669772 16 17621890111931082588 6695519 79 16828416640860900193 7970288 3 18343299254121599974 9709674 26 18120369024198941355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 557.82 12.21 6.98 1.3 13.48 12.4 0.13 -16.41 -6.04 -5.37 0.77 0.05 -1.17 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1160.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 6 120 148 61 86 136 161 66 49 134 125 113 50 25 76 101 71 104 108 115 27 152 41 99 150 3 47 28 12 26 30 137 154 163 165 65 21 105 131 5 124 51 132 82 17 22 121 42 10 53 117 15 2 102 23 60 84 129 73 95 153 139 89 143 110 13 85 72 62 24 57 127 1 97 149 67 92 35 44 83 88 14 74 77 126 81 123 68 9 70 69 155 7 56 34 11 140 58 144 116 112 162 145 138 46 31 158 167 78 128 98 59 109 90 133 75 16 111 103 164 118 4 122 19 100 91 106 107 142 80 157 36 96 38 93 151 94 130 159 8 45 18 39 119 64 156 40 63 37 20 141 43 52 32 48 147 54 55 166 29 87 114 33 146 135 79 160 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.08 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 0.54 17 -0.15 18 0.08 19 0.14 2 -0.08 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.4 29 0.15 3 -0.36 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.6 6 -0.55 7 0.1 8 0.12 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 6 14 22 23 24 25 26 rings 6 7 8 11 12 17 18 rings 6 9 10 13 15 20 21 rings 27 0 0 0 0 0 0 0 1 2