56639548 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 16 8 8 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 26 26 27 27 28 28 29 21 23 15 25 7 9 11 12 15 43 20 25 52 8 12 30 10 31 32 10 33 34 35 36 13 37 38 39 40 14 41 42 16 44 45 17 46 47 48 18 19 20 49 22 50 21 22 51 24 26 25 27 29 54 28 53 29 55 56 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 7 4 8 12 30 3 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 4.4797 -1.4411 5.1396 -5.7058 -2.0945 3.2438 -4.2521 -4.1296 -6.2661 -5.4497 -6.1122 -3.5033 -7.5145 -7.9523 -1.142 -9.3612 0.2342 1.1127 0.6766 2.4528 2.8853 1.9906 5.5024 5.4678 4.6106 6.3884 6.321 7.1924 7.2262 -3.8504 -3.9891 -3.2833 -6.1275 -7.3316 -5.2983 -5.9539 -6.0588 -5.4406 -3.8865 -3.6059 -7.5359 -8.2379 -1.8215 -7.9179 -7.2598 -9.4243 -9.6527 -10.084 0.7621 0.0402 2.3039 2.7153 6.3125 6.437 7.8454 7.9058 -1.9199 1.3763 1.0756 -0.5544 -0.659 0.4896 -0.7459 -2.2432 -1.3546 -2.6354 0.8422 -0.3531 1.0286 2.4919 0.2368 2.68 -0.2292 0.3033 -1.2089 -0.1158 -1.1347 -1.6682 -0.4955 0.6054 0.6887 -0.4911 1.6964 1.6942 0.5999 -0.1911 -2.835 -2.4506 -0.8718 -1.5639 -3.0549 -3.3943 1.2126 1.4796 -0.8986 0.7162 0.6933 0.4151 -1.6021 2.8393 3.1177 2.3695 3.7332 2.094 1.0685 -1.6355 -2.4591 0.9063 2.5618 -1.3373 2.544 0.5926 0.1102 0.049 -2.7485 -0.1205 0.9476 -1.6171 -0.2183 -0.5089 -1.2122 -1.1633 -0.2187 1.0491 0.3581 0.2844 0.4478 0.8241 0.3868 -0.5561 1.2664 -0.6163 0.2442 1.1875 0.3572 -0.5009 -1.7043 1.445 -0.2686 0.8194 1.6766 -1.0787 0.4039 -1.1731 -2.1883 -1.0766 -2.1631 -0.5534 -1.2505 0.3676 1.9192 1.2586 1.4029 -0.1922 1.2022 -0.7548 0.8592 1.872 0.7637 0.2476 -1.2474 2.0357 1.8664 -2.3809 -0.9275 2.1273 0.995 2.5237 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360403C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 16153699887631026992 10554248 39 17022902393614572398 11135926 11 17313095342192473427 11315181 36 16774078493059377059 11456790 92 16732977609529929916 11475781 23 18202570570147703710 11646440 116 15429759475550027295 11719270 70 17894627076430281490 12082328 90 18411416224919656471 12236239 1 18409445899112075327 13782708 43 15912787002526906382 13914758 101 16298371458000718684 13947934 56 18409162217624708367 14394314 77 18409726257971853873 150020 25 17346602988897147332 15119646 104 18186798080358702978 15183329 4 16515677853598167726 1577012 14 17895201033898955620 20157964 124 17603585244888145538 20511986 3 18336536175035950959 21781051 124 12035737487406652472 23389318 12 13398623961546697745 23576562 1 15984238847537316129 24771293 8 18261107534799112964 2838139 119 16805596001710554567 328311 84 13623527952453343753 34797466 226 17418102061314254808 3711267 37 18340778031748109769 4093350 32 18409167671431412026 4325135 7 17988640839706169442 437795 51 14620515679344448038 4625314 4 18060136557353080474 59755656 215 13768189598356687842 6371009 1 17967812777887820380 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.97 26.73 2.4 1.54 29.79 0.07 0.58 16.09 -2.18 4.52 0.02 -2.42 0.11 -2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 95 168 204 48 206 32 124 90 8 15 150 163 50 20 54 133 132 118 45 186 119 74 134 101 71 167 11 52 78 61 172 91 179 182 174 157 18 112 79 155 85 60 193 2 47 208 83 36 158 140 128 114 56 21 123 38 9 111 72 153 109 151 127 184 98 130 35 86 161 6 170 24 16 169 23 65 202 53 88 152 39 69 141 26 125 105 187 106 14 175 102 70 87 51 120 192 198 99 148 12 180 43 28 108 100 3 146 113 97 75 92 29 58 211 30 126 82 200 207 104 176 131 96 84 80 41 37 62 138 173 156 25 199 164 129 137 4 178 191 22 117 73 66 165 135 49 93 183 189 122 5 195 64 115 136 177 17 116 59 46 171 44 13 196 190 31 121 89 209 212 68 55 139 7 77 166 94 143 67 205 34 10 110 107 27 159 149 40 197 144 160 162 63 194 81 33 201 57 154 147 145 181 76 203 210 103 19 142 42 185 188 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 11 0.27 12 0.3 15 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.1 22 -0.15 23 0.1 24 0.09 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 43 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 17 18 19 20 21 22 rings 6 23 24 26 27 28 29 rings 7 1 6 20 21 23 24 25 rings 29 1 0 1 0 0 0 0 1 4