985 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 8 8 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 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 50 18 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 47 48 49 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 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 -9.5605 -8.5332 1.77 0.5235 3.0463 -0.7911 4.2949 -2.0721 5.605 -3.3539 6.893 -4.5986 8.1645 -5.9165 9.4506 -7.173 10.7192 -8.4681 1.7548 1.7587 0.536 0.5519 3.0499 3.0675 -0.8365 -0.7737 4.2759 4.2778 -2.0493 -2.0825 5.5908 5.6387 -3.3611 -3.3734 6.9379 6.8533 -4.5713 -4.5806 8.1435 8.1753 -5.946 -5.9313 9.4539 9.465 -7.1671 -7.1683 10.7586 11.6026 10.7686 -10.3937 0.6695 -1.3534 -0.4356 0.4509 0.4092 -0.3346 -0.4722 0.505 0.3187 -0.3321 -0.5009 0.5561 0.3517 -0.2275 -0.4776 0.6435 0.3603 -0.131 -1.1149 -1.0564 1.0745 1.1356 1.1058 1.0123 -0.9824 -1.003 -1.1927 -1.0564 1.1259 1.1921 1.0785 0.8661 -0.9849 -0.9811 -1.2311 -1.0741 1.2318 1.1888 1.0427 0.9681 -0.9033 -0.8708 -1.0823 -1.1782 1.2837 1.2834 1.0487 -0.2843 0.9489 0.1519 -0.0838 0.0164 0.0582 0.083 0.0877 0.0414 0.0265 -0.0209 0.0913 -0.0108 -0.0508 0.0054 -0.0404 -0.0233 -0.093 -0.0191 -0.0527 -0.0149 0.9189 -0.8456 0.9855 -0.7738 -0.7593 1.0033 0.9261 -0.829 0.8534 -0.9018 -0.9248 0.8344 -0.7008 1.0419 0.8701 -0.8944 0.7664 -0.9851 -0.8586 0.9014 -0.8919 0.867 0.8411 -0.9125 -1.0077 0.7506 0.8703 -0.9089 -0.9027 -0.094 0.8687 -0.0956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003D900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.1548 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14123256 10 18410573980856483846 14251764 18 17313099740048573361 14251764 46 18410573985156732386 14251920 1 18410855455833194499 15510794 2 18410859854587223966 16120349 18 17676772058995734188 21362267 2 17895746418001704876 21362267 20 18412261765603418667 21362267 313 17968930869665210960 22224240 67 17603585239933789043 232437 2 18409729560654108706 23521765 1 18341894090834051073 23581129 1 18409449184756249284 246663 6 17632860827834001225 33684 2 18410855455838469248 67123 10 18410573989451693188 8209 1 18410575084663085409 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 358.69 40.32 0.87 0.61 13.19 0.07 0 0.29 1.33 -0.63 0 0.1 0 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 649.356 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 229.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 7 35 17 42 14 3 43 10 34 2 11 32 41 13 6 38 12 20 29 31 44 16 9 36 30 18 4 27 37 39 21 15 22 28 23 8 5 40 25 19 26 24 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 16 0.06 18 0.66 2 -0.57 50 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 18 anion 18 0 0 0 0 0 0 0 1 1