10465 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 8 8 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 53 19 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 50 51 52 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 1 1 1 1 1 1 1 1 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 43 44 45 46 47 48 49 50 51 52 53 10.1241 9.1064 -1.1195 -2.4298 0.1658 -3.6782 1.4389 -4.9533 2.6914 -6.2026 3.9651 -7.5119 5.25 -8.7984 6.5239 -10.071 7.774 -11.3138 9.0388 -1.0957 -1.1233 -2.4532 -2.4431 0.1332 0.1966 -3.6991 -3.6335 1.4398 1.4501 -4.9894 -4.9405 2.6778 2.6929 -6.1712 -6.1985 3.9787 3.9489 -7.5167 -7.5255 5.2591 5.2433 -8.8128 -8.7826 6.5333 6.5279 -10.0426 -10.1284 7.771 7.7877 -11.3868 -11.2998 -12.213 10.9634 0.5848 -1.4481 -0.2874 0.5053 0.5418 -0.3787 -0.3066 0.4591 0.5744 -0.4221 -0.2737 0.3676 0.5587 -0.46 -0.2885 0.3862 0.5907 -0.474 -0.2298 -0.886 -1.0023 1.1969 1.121 1.1666 1.2253 -0.9505 -1.1034 -0.9449 -0.9697 1.1994 1.0129 1.2252 1.2252 -1.1544 -0.9928 -0.9184 -0.9379 0.9342 1.1107 1.2342 1.1918 -1.1799 -1.0459 -0.9254 -0.9607 1.1374 0.9254 1.2611 1.191 -1.2205 -0.9972 0.149 0.0776 -0.0344 0.0758 -0.071 -0.0356 0.0098 -0.0628 0.0326 0.0647 0.0222 0.0044 0.0077 0.0952 -0.0253 0.0167 -0.015 0.0559 -0.0364 -0.1157 0.011 -0.9905 0.7619 -0.8866 0.8724 0.9109 -0.8477 -0.9982 0.759 0.9241 -0.8409 -0.7436 1.011 -0.8604 0.9048 0.8206 -0.9325 0.8952 -0.8654 1.0351 -0.7124 0.8393 -0.9213 0.8442 -0.9108 0.8782 -0.8818 -0.7418 1.0083 0.8303 -0.953 0.6815 -1.0771 -0.0813 -0.0075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000028E100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.002 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.354 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14251764 46 18410573985151451137 14251920 1 18410856555344822272 15061470 23 18410291406505971053 15510794 2 18408045113272850115 20812841 46 17489300911476100312 21362267 20 18187646937928409011 232437 2 18412825789529297975 23521765 1 18341895194714596608 23581129 1 18409448089539588805 33684 2 18410855460128161793 67123 10 18410575088963327461 8209 1 18410575088958052704 9663363 56 16153426160838289748 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 379.27 44.84 0.87 0.61 15.24 0.08 0 4.14 -0.06 -0.68 0.01 0.1 0 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 688.263 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 242.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 13 29 15 27 55 50 45 18 44 23 20 17 28 26 31 14 2 22 47 42 53 51 43 19 21 10 5 6 16 12 4 41 39 32 56 52 33 8 24 11 40 35 49 37 46 25 36 30 38 7 48 34 9 54 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 17 0.06 19 0.66 2 -0.57 53 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 1 2 19 anion 19 0 0 0 0 0 0 0 1 1