5351387 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 15 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 8 10 10 10 11 11 11 12 12 13 13 14 15 17 17 18 19 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 5 7 8 9 14 24 15 25 16 26 20 22 27 47 48 12 13 17 18 19 21 15 28 14 29 16 16 18 30 31 20 32 22 23 33 23 34 35 36 37 38 39 40 41 42 43 44 45 46 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 10 30 18 11 31 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 -1.4866 3.8054 1.809 3.5432 -2.4791 -4.2675 -1.7975 -0.0177 -1.6255 1.3566 -1.6794 1.2118 2.2188 2.9566 1.9498 2.8221 0.5773 -0.7746 -1.6497 -2.5175 -2.5771 -3.4151 -3.4449 5.1482 0.8029 3.3364 -3.806 0.5465 2.3254 1.1583 -1.2425 -0.9504 -2.6115 -4.1417 5.702 5.1714 5.6278 1.0056 0.8132 -0.1858 2.3349 4.1003 3.4439 -4.5912 -2.9055 -3.6021 -1.3873 0.7669 2.7023 1.1663 -1.564 0.471 1.6979 0.1522 4.1304 2.3352 2.6963 -1.5187 -1.6465 -1.8809 -0.5035 0.1678 -1.2097 -0.1854 -2.228 -2.2808 -0.2628 0.3456 -2.422 -0.4299 -1.8138 0.7952 -0.8867 1.8772 0.2954 -2.6873 -0.2232 -2.7237 -2.8532 0.3178 -3.5018 -2.424 1.7004 0.1094 0.3321 0.1882 -1.2794 -1.0668 2.1764 2.4168 2.1484 0.7851 0.9168 -0.6852 4.9388 2.7778 0.8337 0.9201 -2.4705 -1.7479 0.0432 -1.4194 0.1389 0.2646 2.3283 1.1418 1.2833 -0.1875 1.523 0.5478 -1.1625 -0.7949 2.1719 2.2289 1.1103 0.2034 0.5494 -0.5305 -0.3574 1.2255 -3.2207 -1.8614 -2.7614 -0.4861 2.5681 2.9454 3.0258 1.702 0.6724 -0.9256 1.4892 2.0783 0.3574 -3.2572 -4.241 -2.7861 -1.5339 -1.2949 -2.9158 -3.3435 -2.7952 -3.203 0.5135 0.6527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051A7DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.7493 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.796 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18411699906770721563 10673678 19 17608627459521797317 11007060 377 15580951314020738956 11370993 70 17458891704441370447 11640471 11 17748824086001717731 12156800 1 13590886295751533143 12166972 35 17313661671778526634 12553582 1 18339656619332549953 12788726 201 18337403690053300729 128993 33 17830480300480329705 13965767 371 17024858269600638632 17492 54 17771601706184327293 18981168 100 17461192922059346242 192875 21 18187361064830066328 20465049 17 17259654459612583241 20715895 44 17315607648867659973 21731516 1 12463279263778378963 22749437 52 17676209099613562134 23557571 272 18342461468920185394 23558518 356 18263650562805538665 23559900 14 18333445435624721554 3298306 158 17472697404379249613 469060 322 17559085869721752575 57527585 21 18057063477756161005 6328613 192 16588306142343875902 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.54 7.44 3.41 2.8 2.67 1.79 -1.79 2.03 -1.75 -1.84 1.99 0.2 0.33 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1068.979 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 8 11 7 9 16 6 19 18 15 10 2 12 13 20 14 17 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.51 10 0.03 11 0.03 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.08 17 -0.18 18 -0.18 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 47 0.5 48 0.5 5 -0.35 6 -0.36 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 10 12 13 14 15 16 rings 6 11 19 20 21 22 23 rings 27 0 0 0 1 1 0 0 1 1