5354979 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 11 12 13 13 14 15 15 16 16 17 17 18 11 12 9 25 26 10 27 28 6 9 11 10 12 8 9 19 20 10 21 22 13 14 14 15 16 17 23 18 24 18 29 30 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 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 26 27 28 29 30 -0.3369 -0.3376 2.2838 2.2793 1.0055 1.0048 3.4536 3.4514 2.1512 2.1489 -0.2846 -0.2852 -1.5388 -1.5391 -2.7594 -2.7598 -3.9684 -3.9686 3.6445 4.2926 3.6381 4.2913 -2.7917 -2.7924 1.4715 3.1938 3.1881 1.4665 -4.9081 -4.9085 2.6785 -2.676 2.784 -2.7854 0.73 -0.73 0.6671 -0.67 1.4254 -1.4267 1.4699 -1.4687 0.6935 -0.6925 1.3823 -1.3817 0.6909 -0.6906 0.5034 1.2626 -0.5063 -1.2663 2.4624 -2.4618 3.3831 3.1922 -3.1946 -3.3835 1.2315 -1.2314 0.3474 -0.3616 -0.3272 0.3313 -0.0201 0.0173 -0.3659 0.3733 -0.2232 0.2254 0.1473 -0.1545 0.0772 -0.0791 0.1594 -0.1557 0.0836 -0.075 -1.4348 0.0163 1.4429 -0.0056 0.2791 -0.2751 -0.2574 -0.5002 0.5086 0.2589 0.1468 -0.1344 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B5E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.0691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.714 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18341041956923159819 10411042 1 17905890275380896539 10608611 8 18335417959120792173 10616163 171 18412267272093097351 10967382 1 18410856559645077314 10980938 120 18409449219174042490 11132069 177 18341607088329434659 11471102 20 18408880741560742590 13140716 1 18411136956600821360 13221675 6 18411138043296268078 14790565 3 18338249261597548532 15196674 1 18410856563934756869 15442244 35 18194682566392883090 15536298 74 18343021090590105602 16945 1 18409729560516711780 18186145 218 18412830178901550125 19591789 44 18194969766629681395 20559304 39 18409166580646361938 20645476 183 17753065074238035812 20645477 70 18335978693150559687 21267235 1 18410865355828166579 21501502 16 18411700989350185505 221490 88 18335429001175807138 2255824 54 18261959651820272076 22854114 111 18408604789896260620 2334 1 18411981394658486885 23388829 49 18340483365981573433 23402539 116 18201147819418400126 23463225 33 18410573955255498123 23559900 14 18269267963902480610 238 59 17830128585930175413 2748010 2 18411418410303148797 335352 9 17978510832488340717 34934 24 18412536613417593795 5104073 3 18410292514496108513 537710 114 18412546517844462409 7364860 26 18412826884914575078 84936 31 15767804187680726967 9709674 26 18409735066533585571 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 348.73 6.19 2.84 0.65 2.23 0 0 0 -0.01 -1.24 0 -0.06 0 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.04 11 0.47 12 0.47 13 0.09 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 23 0.15 24 0.15 25 0.4 26 0.4 27 0.4 28 0.4 29 0.15 3 -0.9 30 0.15 4 -0.9 5 0.01 6 0.01 7 0.14 8 0.14 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 13 14 15 16 17 18 rings 6 5 6 11 12 13 14 rings 6 5 6 7 8 9 10 rings 18 0 0 0 0 0 0 0 1 15