10694648 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 60 61 8 8 7 6 6 6 6 6 6 6 6 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 3 3 4 4 5 5 6 6 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 10 21 9 4 6 12 5 9 7 8 7 10 35 17 36 37 11 14 13 18 15 38 16 19 15 39 40 20 41 42 43 44 45 22 46 23 47 25 26 24 48 49 23 50 51 29 30 27 52 28 53 31 54 31 55 32 56 33 57 58 34 59 34 60 61 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 3.2913 -3.2074 -0.3027 -1.3198 -0.7612 0.9175 0.6458 -1.4855 -2.7169 2.1006 -3.7233 -0.4072 -4.0454 2.0021 0.7103 -3.428 -0.5552 -4.2873 -4.9855 -2.1612 4.0589 -5.2273 -5.5763 4.9257 -2.1298 -1.0639 -0.963 0.1029 4.447 6.2 0.1535 5.2531 7.0059 6.5324 1.401 -2.0931 -2.1041 -1.3842 2.8824 0.677 -4.1434 -3.2503 0.0869 -1.1485 0.0808 -4.0528 -5.2792 4.6822 3.4325 -5.6946 -6.3116 -2.98 -1.0945 -0.9244 0.9723 3.4509 6.5782 1.0621 4.884 8.0018 7.1596 -1.5534 -2.5853 -1.914 -1.3226 -0.5187 -1.4816 -0.6175 0.3021 -1.5294 -1.9933 -0.459 -2.8035 0.4522 -2.8511 -3.2777 0.4244 1.078 -0.4401 1.4401 1.2464 -0.8765 0.5479 1.4881 0.1445 2.5169 0.7084 3.274 1.4654 1.4358 -0.2097 2.7482 2.3849 0.7393 2.0367 -0.1217 -0.3403 1.0525 -3.0894 -3.2614 -3.965 0.8122 -0.6106 0.4058 1.6628 1.7772 -1.1916 2.1738 -1.5995 -0.3653 0.5792 2.2545 2.9717 -0.2856 4.2747 1.0556 1.717 -1.2177 3.3374 3.3948 0.468 2.7756 0.2639 -0.1436 -0.1612 0.5531 1.5216 0.3577 1.4003 2.5136 0.3037 -0.2608 0.5908 -1.2313 -0.3866 -1.2945 -1.8042 -1.7471 3.4488 1.8456 -0.0937 -1.8611 -0.7154 2.1386 1.1691 -0.0387 -1.3141 -2.51 -1.4192 -2.6151 0.1529 0.3903 -2.0697 0.7817 1.0193 1.2151 1.9951 3.1555 2.0147 -1.5956 -1.7781 -2.6407 -2.486 -2.0645 4.0283 4.16 2.895 2.5932 -0.84 -1.2573 -1.4616 3.1185 1.396 -0.8208 -2.9455 -0.9987 -3.1208 -0.1778 0.2449 -2.1512 0.9349 1.3572 1.7051 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A32FF800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.2154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112241 14 18342446063178768021 11595378 159 17023454266609460024 12035758 1 17967825946083301169 12422481 6 18186525418559977436 13402501 40 18260542325629564132 13642711 20 17560794446546453360 13911987 19 17846211172421730010 14068700 675 17698706323510861895 14840074 17 18335429005813594404 14904385 31 18409448129028621588 15840311 113 17913511047240945897 17349148 13 14851900118185407370 17492 54 13326583929635155629 18393751 57 18334860527894644578 19319366 153 17489024851498672510 20691752 17 15575865952788871207 20764821 26 18120359111594407364 22223350 30 14781550203582369129 25019877 29 17845380018756479678 3493558 16 17984154668523953897 392239 28 16660652842697981537 4112364 45 18199491964209730025 469060 322 18041835233437526702 50009960 94 17170694443263524027 57527585 21 18122313840592688980 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.98 12.99 3.49 2.75 17.2 0.61 -0.45 -6.86 -6.74 0.98 2.09 -1.96 -1.17 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1516.619 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 161 172 45 123 96 73 225 174 59 126 153 66 213 104 193 170 35 16 127 70 209 124 129 140 206 81 198 137 22 62 224 63 162 97 211 190 167 98 2 72 117 178 179 18 95 214 176 216 67 165 168 164 154 12 90 38 131 186 217 210 120 150 69 139 33 194 101 200 108 92 201 189 130 113 119 184 40 156 196 46 74 226 142 49 133 75 227 9 53 160 177 8 93 36 118 212 77 64 121 203 20 30 44 134 68 111 29 149 102 47 171 78 143 183 103 71 55 87 138 223 21 65 84 19 82 42 146 187 159 222 100 205 169 157 32 23 57 152 17 112 24 135 145 86 4 204 91 79 185 26 3 221 128 208 85 195 136 7 99 163 229 34 76 219 147 220 230 41 181 105 173 61 197 109 10 228 155 182 141 122 25 188 60 52 180 89 192 56 94 50 125 28 199 107 11 166 215 114 48 202 106 39 15 218 191 43 88 80 27 148 207 83 158 6 110 5 175 115 132 51 37 13 54 14 151 144 116 58 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.36 10 0.12 11 0.09 12 -0.18 13 -0.14 14 -0.15 15 -0.15 16 0.29 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 0.42 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 46 0.15 47 0.15 5 -0.18 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.2 60 0.15 61 0.15 7 -0.15 8 0.18 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 11 13 18 19 22 23 rings 6 20 25 26 27 28 31 rings 6 24 29 30 32 33 34 rings 6 3 6 10 12 14 15 rings 34 0 0 0 0 0 0 0 1 1