47472 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 17 17 17 16 7 7 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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 23 23 24 24 25 20 21 22 7 12 9 13 14 14 17 8 9 26 10 27 28 29 30 11 31 32 15 16 20 21 17 33 34 18 35 19 36 37 22 38 22 39 23 24 25 40 25 41 42 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 7 4 8 9 26 3 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 0.6117 -3.3586 7.1706 -2.0307 -3.0915 -5.1875 -1.1209 0.4021 -1.653 1.2716 2.754 -1.3495 -3.7674 -3.9655 3.427 3.4182 -5.071 4.798 4.7891 -0.2061 -1.9479 5.4791 0.325 -1.4167 -0.2801 -1.3317 0.6428 0.7347 -1.1891 -1.4444 1.0158 1.0375 -3.3048 -3.674 2.9049 2.8889 -5.9307 5.3225 5.3065 1.2103 -1.8736 0.1336 1.7973 2.1667 -0.6812 0.4845 -2.2472 -2.8191 -0.6958 -0.5822 -2.1068 -1.4933 -1.2882 2.0384 -1.7907 -2.8553 -2.0352 -0.3573 -2.1562 -1.8464 -0.1685 2.5799 2.7412 -0.913 3.7932 3.9544 4.4805 -0.4368 -0.795 0.4319 -2.8532 -2.3958 -1.3321 -2.546 -1.2786 -3.3062 -2.7627 0.2288 -1.9795 -2.4334 0.5626 4.2188 4.5048 5.425 -2.4142 1.3899 -0.0766 -1.0521 -0.0678 -0.4229 0.0145 -0.2053 -0.2948 0.6773 0.4866 -0.4938 1.0133 -0.906 -0.4679 1.2704 0.7731 -0.643 1.0952 -1.1025 0.564 0.1386 -0.6648 1.0016 0.3872 1.0581 -1.2542 0.0262 0.3597 -1.3323 1.7328 0.4779 1.8449 -1.8449 -1.0827 2.0163 1.4028 -1.3926 1.711 -1.1307 1.8204 0.7282 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000B97000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.3009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18409735041475659033 11014199 57 18410294701231144788 11265709 11 18336265733993533159 11552529 35 18265893558310826184 12156800 1 16699249016368460761 12160290 23 17978757187396249895 12516196 113 18337950202977138339 12788726 201 18263946438976755214 140371 6 18337118950817204687 14713325 29 18269274565103807618 14955137 171 18266181819152014699 17980427 23 17917720136612750411 1813 80 18341341079699385791 18336668 15 18186525406223636797 20101258 96 18412546513343695609 20238998 120 18412821417432081649 20775530 9 18335972159940761136 21120745 212 18410582764265571068 21202864 24 18196943171126856721 21304253 13 18341333370654452379 21304303 172 18343304760722431011 21421861 104 18195262228591788241 21927370 108 17894923914420080866 23419403 2 17900229165234713733 23557571 272 18409729556422698430 23559900 14 17388249307124555375 23845131 108 17618225005714871601 283562 15 18334573512420879618 469060 322 17530684273464565164 5104073 3 18269545062735162098 5385378 56 17761218017967975587 6004065 56 18194675097851768655 6442390 28 17691976955402200113 7399639 24 18129364021599625554 7471813 234 18339643472569142559 7808743 9 18266177219858608720 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.98 11.74 5.46 1.42 16.76 5.32 -0.39 -11.71 2.07 -6.9 0.01 -0.22 0.7 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1052.917 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 42 41 11 43 19 29 30 24 34 40 6 13 36 3 20 18 31 8 22 4 37 21 28 38 17 9 14 27 32 12 33 10 35 16 15 2 39 26 5 7 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.18 10 0.14 11 -0.14 12 0.1 13 -0.3 14 0.04 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 0.18 23 -0.15 24 -0.15 25 -0.15 3 -0.18 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.33 40 0.15 41 0.15 42 0.15 5 0.05 6 -0.57 7 0.23 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 3 5 6 14 cation 4 4 7 8 10 hydrophobe 5 5 6 13 14 17 rings 6 11 15 16 18 19 22 rings 6 12 20 21 23 24 25 rings 25 1 0 1 0 0 0 0 1 1