6445562 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 56 17 9 8 8 7 7 7 7 7 6 6 6 6 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 13 13 14 15 16 17 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 28 29 29 30 30 30 32 32 32 33 33 33 28 31 15 21 20 12 19 36 13 20 37 11 18 22 32 33 27 11 12 14 16 17 14 15 34 16 35 18 27 38 23 24 25 30 39 40 26 41 42 28 43 29 44 26 45 46 31 31 47 48 49 50 51 52 53 54 55 56 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 3 1 1 2 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 25 20 45 26 46 22 2 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 56 2.5915 2.1108 -1.5738 -1.8756 2.4217 -2.1377 3.0889 -6.5468 6.0017 1.5547 1.8306 2.636 -0.8264 0.229 -0.5621 0.7561 3.9338 4.1044 2.3436 -2.5728 -1.6982 -6.1572 2.4886 2.1198 -4.0605 -4.6686 5.0748 2.411 2.0418 -3.1522 2.1876 -7.9969 -6.0975 0.0712 0.9545 2.2987 -2.8487 5.0909 -1.3502 -1.0924 -6.6576 -6.4759 2.6626 2.0042 -4.6357 -4.0846 1.8679 -3.2829 -3.5252 -3.7721 -8.2839 -8.5415 -8.3332 -5.0056 -6.4754 -6.4449 -3.4358 -5.5947 3.9404 -0.7192 -0.5441 1.4124 3.2654 -2.4118 -0.1511 1.5298 2.8017 0.7438 1.879 1.0776 3.1327 3.5821 1.2189 2.4755 -1.8209 0.1841 5.2117 -1.2252 -1.9819 -2.9437 0.064 -1.0437 0.463 -3.2518 -4.2135 5.6326 -4.3676 -2.6017 -2.3082 0.1007 4.5621 -0.5215 2.06 2.9127 5.169 5.943 -0.3284 -1.3363 -1.1204 -2.8392 0.8895 -1.8632 -5.0823 6.6114 5.6816 4.9009 -3.521 -1.7641 -2.7138 -2.3235 -1.4048 -3.1742 -3.0401 -1.0659 -1.0639 0.9786 1.1916 0.0177 -0.4493 0.1661 1.2612 0.2153 -0.3291 0.6362 -0.0997 0.3262 -0.637 -0.7471 0.5134 -0.0312 0.6159 0.5319 -0.4303 0.9208 -0.7659 1.4195 0.484 0.9317 0.9261 -1.3379 0.8475 -0.4508 -0.5312 0.2187 -1.2229 0.7556 -1.1783 2.1998 -0.3165 -0.158 0.6094 -0.9763 0.5313 1.9651 -1.4067 2.4955 0.0779 1.3443 1.4753 0.0191 -1.4791 0.0778 -0.3039 -0.2322 1.2556 -1.3042 -1.7161 -1.7992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006259FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.5772 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.853 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 18265618684467578949 11421498 54 17846788403214848752 12202916 173 18187638158671396442 1361 2 18338801251036647059 14068700 686 18411130325604729264 14117953 113 18338797926225622615 14863182 85 18336275646851827628 15484559 13 18193565694480949143 18681886 176 17977101593362673617 19301679 30 18408328774725050745 20028762 73 18342459300325716746 20771845 140 17846779658630317314 20775438 99 17761745413343656316 21197605 99 18194405721623702035 23559900 14 17618774766118508754 255183 313 18055604383872922954 3882209 13 17394122640173098891 394071 54 18338529633310691483 5309563 4 18408601483072330937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.08 13.18 8.4 1.48 26.85 2.49 0.84 -11.13 -2.62 0.06 3.74 -1.12 -1.67 1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1353.624 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 34 5 10 27 28 2 4 29 19 21 25 8 30 36 22 35 20 32 26 14 18 23 24 9 7 16 3 12 17 33 31 6 11 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 11 0.31 12 0.1 13 0.12 14 -0.15 15 0.08 16 -0.15 17 0.07 18 0.16 19 0.1 2 -0.19 20 0.62 21 0.28 22 0.41 23 -0.15 24 -0.15 25 -0.14 26 -0.29 27 0.48 28 0.18 29 -0.15 3 -0.36 31 0.19 32 0.27 33 0.27 34 0.15 35 0.15 36 0.4 37 0.37 38 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.6 6 -0.55 7 -0.62 8 -0.81 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 1 8 cation 1 9 acceptor 6 10 11 13 14 15 16 rings 6 19 23 24 28 29 31 rings 6 7 10 11 12 17 18 rings 33 0 0 0 1 1 0 0 1 6