51524138 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 8 8 8 8 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 6 -1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 11 11 12 13 13 15 16 16 17 17 17 18 19 20 22 22 23 23 24 25 27 27 27 28 28 28 12 14 14 17 20 27 24 28 15 18 21 11 18 29 16 21 33 26 12 13 15 14 26 19 20 22 21 30 31 19 32 23 25 34 24 35 25 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 3 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 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 2.228 1.7192 -2.2865 -5.0324 2.8381 3.4158 -1.1322 2.9169 -1.3949 2.2891 2.6329 2.5985 2.3516 2.1102 2.8539 -2.3197 0.0892 3.1815 3.1611 -2.7476 -0.8761 -2.8034 -3.6594 -4.1434 -3.7154 2.3171 -1.1071 -5.4851 2.9552 0.1707 -0.2802 3.3611 -1.0876 -2.521 -3.9941 -4.0509 -0.6851 -1.3618 -0.3597 -6.1853 -6.0393 -4.6623 0.8072 3.5207 -0.6273 -2.0344 -2.1917 -3.2506 3.142 -1.2235 1.5941 2.1821 -0.2435 -0.542 1.1172 1.8115 -1.8681 0.6649 3.4708 -2.5448 -2.8957 -0.4273 2.7239 0.85 -1.3342 -1.1489 -0.0567 1.7054 -1.416 -1.785 -1.0572 3.0305 4.494 -3.9081 1.3891 1.6661 -2.1857 0.1455 -1.2297 -2.4771 -1.1585 -2.5862 -0.8426 -1.8348 -1.7493 -0.5229 -2.5436 1.0865 -2.4937 2.074 0.692 1.4385 -1.0556 3.1762 0.5455 -0.7949 0.8136 -0.3563 -1.3102 -0.5215 -1.3297 1.057 -0.2543 -1.2764 -0.4344 0.7737 -0.7361 0.559 1.3139 2.1185 -2.686 2.4165 2.4398 -2.327 -1.4508 -0.5907 -2.0035 1.4228 -1.3233 2.3255 -3.6772 -2.6053 -1.9303 2.675 2.4829 3.1377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312322A00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9264 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.889 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18199457926287219428 10928967 22 18334305240527311651 11421498 54 17970088783747017252 11991303 11 16739755248802333476 12156800 1 15736362518913404073 12422481 6 18057631818900568705 12553582 1 18413389855994842828 12633257 1 17131824382868282985 13726171 33 17910706201462857876 13965767 371 17917139606550987108 14863182 85 17972329674459944532 150020 26 17272029570299902055 15664445 248 15648189675352742045 17809404 112 18117528860762074415 20715895 44 10158874369083141299 20775530 9 18410576149846837947 25222932 49 16882162851937296979 345986 75 18272382974991500265 3737641 26 18343312444160545188 6287921 2 18129668624320928543 7808743 9 10662374961124205786 86090 222 17171262890463510075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.64 8.72 4.35 2.75 10.98 1.3 -0.33 -7.35 -4.14 -3.61 -0.42 -0.37 -0.68 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1140.761 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.9 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 4 77 173 59 105 75 142 84 54 49 178 163 57 6 120 123 53 11 98 156 137 29 112 28 134 1 97 70 60 148 19 149 107 44 33 181 171 27 114 65 72 82 158 52 143 145 186 153 21 41 81 118 101 174 177 136 74 3 25 2 18 172 99 166 184 61 127 34 160 22 129 139 71 51 128 17 161 12 169 46 165 190 38 126 32 102 119 45 67 140 110 176 182 86 131 155 10 5 9 48 117 170 50 115 150 191 56 15 164 35 66 100 24 20 104 180 7 116 187 16 109 154 152 138 133 159 92 157 124 90 80 8 14 122 183 39 188 36 63 93 95 168 83 146 13 23 179 31 130 185 106 69 58 68 91 141 125 111 79 62 144 167 162 85 73 135 55 88 113 78 108 94 147 40 87 47 43 103 121 89 30 76 151 37 64 132 26 189 42 175 96 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.56 11 0.08 12 -0.05 13 0.02 14 0.1 15 0.64 16 0.12 17 0.29 18 -0.05 19 -0.14 2 -0.29 20 0.08 21 0.57 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.54 27 0.28 28 0.28 29 0.4 3 -0.36 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 -0.85 7 -0.57 8 -0.58 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 6 16 20 22 23 24 25 rings 6 8 11 12 15 18 19 rings 28 0 0 0 0 0 0 0 1 9