1431 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 10 28 29 9 30 31 11 32 33 12 34 13 35 36 14 37 38 39 40 15 41 42 16 43 17 44 20 45 46 19 21 47 48 22 49 50 21 51 52 23 53 54 1 1 1 1 2 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 10 7 34 12 14 37 3 1 15 14 43 16 17 44 3 1 20 17 51 21 18 52 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 43 44 45 46 47 48 49 50 51 52 53 54 55 1.9133 -5.4463 -3.4078 1.2476 2.4823 -0.095 3.8209 -0.452 -1.8569 4.0095 -2.1843 4.2889 -3.568 4.4799 3.4988 2.6413 1.6527 -2.0834 -2.4371 0.2426 -0.6753 -3.878 -4.1936 1.3086 2.3949 -0.1621 -0.8377 4.5938 3.9975 -0.3682 0.2827 -2.5939 -1.9304 3.9099 -1.441 -2.1332 4.399 -3.7822 -3.6399 -4.339 4.415 5.4931 3.5021 2.6481 1.7894 1.8451 -2.2589 -2.7627 -1.7541 -2.25 -0.0329 -0.407 -4.0522 -4.569 -5.6389 -3.7149 -0.619 -0.7897 -2.5423 -3.0776 -2.7906 -2.4454 -1.7885 -2.0252 -1.1226 -1.0412 0.0202 -1.2952 1.3409 2.3652 3.0192 4.0362 2.9448 1.5841 3.6137 3.3729 1.1346 -0.1797 -1.6396 -3.5704 -3.809 -2.7235 -3.1324 -2.3393 -0.7677 -1.8711 -1.9275 -3.0515 -1.1157 -1.129 -0.0137 0.0065 -0.5794 -2.3042 -1.1857 1.2277 1.7 2.5814 2.8146 4.2277 4.9867 2.906 3.7075 0.8232 1.6228 3.505 3.4888 1.0223 1.8877 -1.4755 -1.309 -0.9795 -1.9696 -0.8228 -0.1579 -0.2495 -0.3936 0.8571 1.4123 0.2925 2.5352 -0.3521 3.1122 0.3349 -0.1562 0.6418 0.1507 -0.212 -0.8248 0.441 -0.507 -0.5874 -1.2563 -1.4154 0.801 0.1539 -1.0536 -0.0283 -1.4719 0.4676 1.668 0.6074 1.7925 1.3752 3.3362 2.1573 -1.4342 3.9119 3.5304 2.3427 1.4239 0.1186 -1.2223 1.7102 -0.9207 0.6622 0.8702 -0.6119 -0.4301 -1.9065 1.4877 -1.5541 0.4882 -0.9814 -1.4172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000059700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.4036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12038231 1 17979913805236468572 12100795 323 17976258263870708580 13122387 1 17690560784810571188 13165053 68 18198068178889063275 13165054 49 16106146786745248655 13402501 40 18335978739946988940 1361 2 18196919183808257637 14251764 38 18264205825015659910 15003188 8 18125987502952691904 17977149 70 7744361759218635731 19930381 70 18340196427748628708 20621476 13 18338514256931625452 20764821 26 18122057869395187644 463206 1 17908139872345636448 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 9.43 6.08 1.88 1.54 2.93 -1.35 -0.97 1.31 -4.06 0.31 3.17 -1.36 2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.6 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 71 13 23 20 47 66 2 21 44 18 12 49 41 15 3 37 10 52 30 17 74 46 51 62 59 67 48 56 36 31 65 16 14 69 45 43 11 25 64 73 53 55 34 72 35 22 7 50 27 42 54 33 63 19 40 28 38 61 29 57 5 60 70 32 58 39 26 75 24 68 6 9 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe 23 2 0 2 3 0 3 0 1 1