51743389 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 62 63 64 65 66 67 68 69 70 71 72 8 8 8 7 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 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 18 19 19 20 20 20 21 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 31 32 32 32 9 18 31 15 8 9 12 15 22 49 7 9 10 33 11 34 35 13 15 36 16 37 38 14 39 40 18 41 42 17 19 20 43 44 45 46 47 21 25 27 24 48 50 51 52 23 55 26 53 54 24 29 56 57 58 59 28 60 61 30 62 32 63 64 65 66 67 31 68 69 70 71 72 2 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 2 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 6 7 10 9 33 2 1 8 4 15 13 36 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 60 61 62 63 64 65 66 67 68 69 70 71 72 -0.1932 -1.0606 0.7632 -0.7173 2.6134 -2.5377 -3.0863 0.6618 -1.048 -2.7898 -4.6079 -1.7256 1.425 -5.0522 1.32 -2.3077 1.4009 -2.0792 2.1618 -6.555 2.1137 3.4726 2.8503 2.8743 0.6192 4.3102 -3.2569 5.2452 3.6118 -2.9417 -1.5937 6.1097 -3.0985 -2.7793 -2.6137 0.6824 -3.8617 -2.2882 -5.1116 -4.9122 -1.3549 -2.6258 -4.7692 -4.5411 -1.221 -2.587 -2.7644 2.2185 2.986 -6.8652 -6.8506 -7.098 2.8548 4.1187 2.0954 3.4448 0.8567 0.8539 -0.4523 4.9014 3.649 -4.2229 4.6778 5.8971 2.9685 3.9858 4.4829 -3.6127 -0.9008 6.7277 6.7757 5.4914 -0.5188 2.9094 1.9776 0.2276 1.7438 -0.3185 -1.7163 0.3868 -0.2236 0.01 -1.7837 0.5775 -0.9163 -3.192 1.4624 1.4069 -1.8053 2.0359 -1.2245 -3.2601 -3.0023 2.6945 -3.3106 -2.4218 -1.4969 2.0496 2.7117 0.9624 -4.5907 4.0889 4.1564 0.3799 0.4352 -2.4377 -2.0597 0.8021 -0.0551 -0.7229 -1.4932 -1.0675 0.3485 -0.0298 -3.9076 -3.4964 1.5008 1.6313 2.1654 -0.5655 1.272 -2.5791 -4.2748 -2.9909 3.4916 3.1411 -3.7002 -2.6502 -0.5087 -2.2088 -1.5885 2.8297 1.6167 2.2694 0.1548 1.3864 -5.3886 -4.8844 -4.4964 4.9273 4.9715 1.1545 -0.3888 -0.0807 1.7514 -1.541 1.0012 -0.3735 -0.3836 1.2769 0.9121 -0.8221 0.9087 2.7635 0.7276 -1.3722 -0.7705 0.3267 0.0338 3.1389 -1.8451 -1.3265 0.3731 0.1055 -1.7762 0.2843 -0.6325 0.4422 -3.0798 1.3836 -1.1062 0.8492 -0.558 -1.1912 -1.457 1.9566 0.7205 1.6807 -0.0175 -1.836 2.9813 3.407 1.6561 -0.0452 -2.3756 -1.253 1.1073 -0.5941 3.0653 4.1735 2.495 1.2337 -1.2024 -0.6934 -0.179 1.0171 0.712 -0.4788 -2.6099 1.3386 -3.4829 -3.8803 -2.8851 1.878 2.1445 -0.9089 0.3795 0.0762 -0.1738 -1.5447 0.0993 -1.0729 -1.6061 2.4217 1.5525 2.7338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03158A9D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.2635 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17898880970837874748 11828532 37 16881038026516856203 12160290 23 17626943428859300084 13149001 5 17975416815226299396 13583140 156 18268427924097307710 14713325 29 18336813247782199796 15219462 58 17560509634206094169 15775530 1 18337118851890116724 20600515 1 16805888519243244725 20775438 99 17977916043805282503 229495 10 18272643567425520279 23419403 2 18122642560547024432 23559900 14 17827364272418108462 244849 19 18191031092798918352 255183 313 17840854489473721032 4340502 62 17559969894345714147 469060 322 17981583159986812767 6004065 56 17900821858211738435 6523845 18 18059857324823915914 7399639 24 18340200898915098148 9981440 41 18125690527107311016 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.97 10.27 5.68 2.54 0.91 0.4 0.5 5.65 4.97 1.62 -2.75 0.61 -0.54 3.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1286.85 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.5 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 15 37 42 54 22 20 32 51 8 19 23 47 38 52 50 30 11 27 49 2 3 21 35 9 6 45 57 5 58 53 16 43 18 61 14 29 59 26 10 17 55 48 25 34 44 24 12 4 36 13 39 7 56 40 60 28 41 33 46 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 12 0.48 13 -0.14 15 0.57 17 -0.14 18 -0.04 19 -0.15 2 -0.28 21 -0.15 22 0.3 23 -0.14 24 -0.15 25 0.14 27 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.01 4 -0.66 48 0.15 49 0.37 5 -0.73 55 0.15 56 0.15 6 0.06 62 0.15 68 0.15 69 0.15 8 0.5 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 5 donor 5 2 18 27 30 31 rings 5 6 7 10 11 14 hydrophobe 6 13 17 19 21 23 24 rings 32 2 2 0 0 0 0 0 1 2