46829232 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 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 11 9 10 11 4 11 12 5 13 7 8 14 15 9 16 17 10 18 19 20 21 22 23 13 24 25 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 0.2598 -0.8243 1.5024 1.6871 2.9798 -3.5735 -3.2069 -2.4164 -1.9131 -1.1111 0.2656 2.7223 3.6282 -3.8207 -4.4657 -3.0864 -4.0184 -2.6631 -2.2751 -1.6361 -2.0453 -1.1751 -0.3117 2.8285 4.6983 -2.0756 -0.1347 -0.2448 0.9638 1.2597 0.6645 -0.7736 1.3523 -0.8135 1.2588 -0.8949 -0.7697 0.2075 1.2198 0.6744 -1.3575 -1.2334 2.4036 0.8775 -1.8513 -0.3036 1.8495 1.6625 -1.7477 0.2012 0.452 -0.2978 0.1003 -0.482 -0.4296 0.1598 -0.1976 0.8789 -1.0021 0.0845 0.1256 0.4653 0.1426 -0.7532 0.7955 0.7232 -0.7721 1.0638 1.8583 -1.217 -1.9638 -0.8359 0.7113 0.9132 0.2832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 02CA8EB000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.4245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17749390360138084412 11132069 177 18341889688561313505 12346645 44 18412262817874167467 12932764 1 16877936127076066418 14144814 61 18408319982251664680 14325111 11 18409730659754065440 15669948 3 18060129985652327775 15775835 57 18342179946698795137 16945 1 18263926536045252295 18186145 218 18408602552450284780 19422 9 18342739611149869543 20279233 1 15502090856140617408 20711983 171 18131635564691895253 21028194 46 18334295366106372964 23236772 104 18412263926508427979 23402539 116 18200865257999508430 23463225 33 18336262349527382514 23557571 272 16701443710328229810 2748010 2 14013937516279775230 57096353 35 18340764944116562591 57812782 119 15647049373977352341 7364860 26 18056762018201442694 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.74 6.15 1.57 0.8 1.14 0.15 0.02 -1.13 -0.16 -0.24 -0.14 -0.16 0.01 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 498.617 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.9 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 2 7 9 6 13 3 4 15 8 16 10 11 1 12 14 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.57 10 0.3 11 0.64 12 -0.3 13 0.08 2 -0.66 24 0.15 25 0.15 3 0.56 4 -0.42 5 -0.23 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 5 3 4 5 12 13 rings 6 2 6 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 1