12314575 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 8 8 8 8 8 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 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 8 38 11 17 53 24 59 24 7 10 11 26 8 13 27 9 28 11 29 30 12 31 32 14 33 34 15 35 16 36 37 17 39 19 40 41 18 42 20 43 44 21 45 46 22 47 48 24 51 52 23 49 50 25 54 55 56 57 58 1 1 2 1 1 1 1 2 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 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 6 7 10 11 26 1 1 7 6 8 13 27 1 1 8 1 7 9 28 1 1 17 3 18 15 42 2 1 13 7 35 15 39 17 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 1.6967 -1.0467 2.6991 -9.3749 -7.8816 0.069 1.574 2.011 1.2346 -0.9102 -0.0403 -2.3162 1.9598 -3.3026 2.783 -4.7297 3.1674 4.6856 -5.7572 5.3427 -7.1485 6.8678 7.5206 -8.1362 9.0329 -0.1378 2.0771 3.0919 1.011 1.743 -0.6073 -0.9398 -2.2976 -2.676 1.5703 -3.3197 -2.9539 1.9709 3.1911 -5.0785 -4.7025 2.6948 4.8952 5.146 -5.3993 -5.8182 4.9241 5.1085 7.2845 7.1245 -7.0991 -7.5217 1.7309 7.124 7.273 9.313 9.4622 9.4806 -10.022 1.9495 3.8017 -2.9771 -1.5321 -2.1594 1.659 1.3948 2.3969 3.6705 0.8212 3.1242 0.8718 -0.0211 0.058 -0.7375 0.0663 -2.1626 -2.3627 -0.751 -1.4718 -0.7509 -1.6114 -0.7767 -1.5571 -0.9427 1.5623 1.7153 2.5728 4.2712 4.263 -0.2308 1.1601 0.477 1.9039 -0.4829 0.4507 -0.9801 2.6472 -0.2884 1.1052 -0.3088 -2.5276 -3.4179 -2.17 -1.7845 -0.3572 -1.7188 -0.4179 -1.3201 -2.6676 -1.1834 0.2766 -2.8899 -1.0766 0.2818 -1.9874 -0.6209 -0.3383 -2.0511 1.7643 -0.6473 -1.9254 0.0512 1.6428 -0.8556 -0.631 0.4498 0.1241 -0.0452 -0.4738 -0.6427 -0.3527 0.1973 -1.1321 -0.3595 -0.8487 -0.7472 0.4287 0.3112 -0.2035 0.3608 1.4632 0.6092 1.4621 -1.9288 -1.5575 0.4152 1.0088 -0.6421 -0.0348 0.9977 -1.6659 -0.703 0.5513 1.2215 0.2624 2.3836 -2.0345 -0.4185 -1.3905 0.0708 -0.5299 -1.7258 0.5178 1.4511 1.2947 0.1221 -0.6114 0.5108 -1.2088 -0.2737 -1.9612 2.4399 1.3227 1.6307 0.508 2.2572 0.5749 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BBE7CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.7317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410296869656691236 11211813 128 18343301436655790038 11409948 8 18341040909536507946 11828532 37 17823147876800271251 12202916 173 18335139786737328627 13533116 47 18201165442460389169 190975 80 18411136922789884338 20165401 70 18269276932485863087 20567600 70 18408602561088133690 20771845 140 17775290478197262526 20771845 171 17822860917482840732 21049683 271 18409738382691573772 21344244 78 17632580448396146897 21585482 111 10303552589023434683 3421961 26 18341617031384784637 4461854 278 17989205962455017046 5104073 3 17910668775402170210 59682541 35 18342449345198037154 59682541 52 14056716833941868026 6438161 24 18186801387789683883 9962374 69 18342170129216160887 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 24.78 3.99 1.32 25.69 3.42 -0.16 -28.65 -12.62 -0.97 0.57 -1.32 -0.53 2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.822 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 19 116 156 81 151 33 15 69 40 157 92 47 71 141 28 85 150 90 59 12 136 143 118 26 110 78 96 107 80 68 167 128 135 95 112 44 16 65 134 49 139 9 114 102 61 155 8 126 145 109 133 104 106 144 148 73 119 165 131 21 70 39 42 163 91 123 138 84 149 64 115 74 142 23 38 160 27 140 94 153 51 152 83 57 154 164 97 132 58 89 43 105 66 79 2 137 103 25 72 77 99 117 101 100 120 125 6 86 46 53 13 56 158 161 75 88 36 127 108 124 147 63 82 166 111 32 10 45 130 62 159 50 54 35 29 31 30 4 18 121 55 22 87 76 52 37 17 5 67 7 41 14 48 34 20 122 113 129 60 146 162 98 93 11 3 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings 25 4 4 0 1 1 0 0 1 3