14854591 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 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 19 20 21 21 22 23 23 24 25 25 25 27 28 29 29 29 10 14 14 22 19 26 20 28 22 26 27 28 12 13 32 15 18 26 44 45 13 14 30 15 31 16 33 34 17 19 35 18 20 21 36 37 23 24 38 25 24 39 27 40 41 42 43 29 46 47 48 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 9 13 14 30 3 1 13 9 12 15 31 3 1 14 1 2 12 16 3 1 16 14 17 19 35 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 1.1054 2.9831 0.8591 -1.2144 2.9911 1.6786 -5.7368 -1.2018 1.9526 -0.2168 0.769 1.4157 0.5025 1.5809 -0.2213 0.7953 -0.7035 -1.1646 1.2044 -1.6269 -2.5432 3.557 -2.9958 -3.453 5.0178 1.1491 -4.8817 -1.0266 -0.5753 1.4349 -0.0385 2.2481 -1.2378 0.2831 0.9689 0.7024 2.2849 -2.9037 -3.6952 5.5075 5.4752 5.1495 -5.1842 0.9116 0.3327 0.3988 -0.4807 -1.3143 -1.8774 -0.9851 2.4129 1.9451 -0.0126 3.3911 -0.0874 0.8293 -3.5364 -2.2995 4.6653 -2.179 -3.3805 -1.244 -3.5725 0.0936 -0.1498 -1.3469 1.1358 0.7899 -1.579 -0.3616 0.5484 -0.6329 -0.1572 3.4809 -0.8826 1.8377 3.1546 -1.7113 -3.7334 -3.8512 -3.9413 -4.3355 0.5048 0.9506 1.1281 -2.5001 1.2907 -1.1238 0.3424 0.4754 -1.8359 5.5537 4.6877 3.4171 3.0747 3.9262 -1.5149 -0.4249 -0.6877 0.8321 1.6705 -2.6038 -0.1599 2.89 0.7981 -1.267 -0.9198 0.886 0.7625 -0.3054 -0.5395 -0.1179 -0.2419 -0.8276 -1.1781 0.2367 -0.9239 0.6433 0.1291 -0.4508 0.3789 -1.5012 -0.5592 2.2189 2.7775 1.8606 1.6288 1.7216 -0.3613 -1.145 0.8795 -2.1363 -1.3506 -1.3771 0.5068 0.2368 1.2377 -0.5026 -1.0251 -1.3879 -0.0041 2.3579 3.864 2.5483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E2A9BF00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 12679453214091287473 1100329 8 18264485268383350830 11578080 2 17765683885817625296 12293681 160 17914354595327933369 12788726 201 17987534743503573888 13004483 165 18046892789361958347 13140716 1 18193271021307341767 13965767 371 17622183268732852920 14223421 5 18052813646181504959 14787075 74 18058435659608488963 14955137 171 18260832617936555278 15420108 30 17551542962405623880 16945 1 18262224599462335927 20510252 161 17845932927249727267 20600515 1 18268698567292552564 20642791 178 18336826523921042725 20691752 17 18119551863663422646 20739085 24 18267313032123014255 23419403 2 16686472850610130446 23559900 14 18262784277446872823 3380486 145 15889970692877986411 350125 39 18126277546167988394 35225 105 16600746166364669012 3797600 57 17702652259877887338 392239 28 17917134078817548562 394222 165 18190471647570361313 469060 322 18334857173772859632 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 534.91 6.28 4.91 2.06 3.89 2.36 -0.96 -1.5 0.14 -2.16 0.74 -0.32 2.24 -1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1162.832 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 27 28 22 50 52 13 41 10 44 26 37 46 45 3 48 6 21 25 5 30 39 34 19 47 51 8 33 40 53 16 20 43 11 35 12 9 2 42 15 36 7 38 29 14 24 18 1 32 49 31 17 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.26 10 -0.49 11 -0.8 12 -0.04 13 -0.04 14 0.65 15 0.46 16 0.14 17 -0.14 18 0.1 19 0.28 2 -0.43 20 0.08 21 -0.15 22 0.66 23 -0.15 24 0.09 25 0.06 26 0.78 27 0.42 28 0.66 29 0.06 3 -0.43 30 0.1 31 0.1 32 0.36 38 0.15 39 0.15 4 -0.23 43 0.06 44 0.37 45 0.37 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 1 10 14 16 17 18 rings 6 17 18 20 21 23 24 rings 7 1 9 10 12 13 14 15 rings 29 4 0 4 0 0 0 0 1 2