5353279 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 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 2 2 3 4 4 4 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 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 10 28 29 9 30 31 11 32 33 12 34 13 35 36 14 37 38 39 40 15 41 42 16 43 17 44 20 45 46 19 21 47 48 22 49 50 21 51 52 23 53 54 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 10 7 34 12 37 14 2 1 15 14 43 16 44 17 2 1 20 17 51 21 52 18 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 1.9133 -5.4463 -3.4078 1.2476 2.4823 -0.095 3.8209 -0.452 -1.8569 4.0095 -2.1843 4.2889 -3.568 4.4799 3.4988 2.6413 1.6527 -2.0834 -2.4371 0.2426 -0.6753 -3.878 -4.1936 1.3086 2.3949 -0.1621 -0.8377 4.5938 3.9975 -0.3682 0.2827 -2.5939 -1.9304 3.9099 -1.441 -2.1332 4.399 -3.7822 -3.6399 -4.339 4.415 5.4931 3.5021 2.6481 1.7894 1.8451 -2.2589 -2.7627 -1.7541 -2.25 -0.0329 -0.407 -4.0522 -4.569 -5.6389 -3.7149 -0.619 -0.7897 -2.5423 -3.0776 -2.7906 -2.4454 -1.7885 -2.0252 -1.1226 -1.0412 0.0202 -1.2952 1.3409 2.3652 3.0192 4.0362 2.9448 1.5841 3.6137 3.3729 1.1346 -0.1797 -1.6396 -3.5704 -3.809 -2.7235 -3.1324 -2.3393 -0.7677 -1.8711 -1.9275 -3.0515 -1.1157 -1.129 -0.0137 0.0065 -0.5794 -2.3042 -1.1857 1.2277 1.7 2.5814 2.8146 4.2277 4.9867 2.906 3.7075 0.8232 1.6228 3.505 3.4888 1.0223 1.8877 -1.4755 -1.309 -0.9795 -1.9696 -0.8228 -0.1579 -0.2495 -0.3936 0.8571 1.4123 0.2925 2.5352 -0.3521 3.1122 0.3349 -0.1562 0.6418 0.1507 -0.212 -0.8248 0.441 -0.507 -0.5874 -1.2563 -1.4154 0.801 0.1539 -1.0536 -0.0283 -1.4719 0.4676 1.668 0.6074 1.7925 1.3752 3.3362 2.1573 -1.4342 3.9119 3.5304 2.3427 1.4239 0.1186 -1.2223 1.7102 -0.9207 0.6622 0.8702 -0.6119 -0.4301 -1.9065 1.4877 -1.5541 0.4882 -0.9814 -1.4172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051AF3F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.4036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12038231 1 17979913805236468572 12100795 323 17976258263870708580 13122387 1 17690560784810571188 13165053 68 18198068178889063275 13165054 49 16106146786745248655 13402501 40 18335978739946988940 1361 2 18196919183808257637 14251764 38 18264205825015659910 15003188 8 18125987502952691904 17977149 70 7744361759218635731 19930381 70 18340196427748628708 20621476 13 18338514256931625452 20764821 26 18122057869395187644 463206 1 17908139872345636448 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 9.43 6.08 1.88 1.54 2.93 -1.35 -0.97 1.31 -4.06 0.31 3.17 -1.36 2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 74 7 19 94 136 105 40 128 2 69 165 41 13 112 152 42 97 12 89 132 43 118 95 135 137 3 45 48 143 75 117 160 103 31 61 120 127 141 144 47 138 98 146 159 126 76 57 18 129 87 15 155 29 116 90 32 102 107 113 23 104 27 8 100 140 73 20 125 39 139 72 111 158 56 145 121 68 25 77 88 26 156 67 133 85 109 21 50 54 161 60 153 86 79 82 37 78 33 142 150 168 53 164 115 49 44 114 55 10 157 148 163 46 172 5 71 22 167 166 124 151 108 52 64 35 17 83 130 123 38 154 81 65 58 92 131 162 51 70 16 28 149 63 122 93 134 9 173 4 171 36 24 66 101 59 147 14 30 106 99 96 119 6 11 62 80 34 169 170 110 84 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe 23 2 0 2 3 3 0 0 1 1