60192441 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 57 58 59 60 61 62 63 64 65 66 67 68 8 8 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 23 23 25 25 26 26 26 27 27 28 28 30 30 31 32 33 33 33 34 34 34 35 35 35 23 59 24 29 33 9 31 11 16 17 12 13 24 18 22 26 24 30 57 32 11 12 13 14 36 37 40 41 38 39 18 21 17 19 20 42 18 23 43 44 45 20 46 49 47 48 22 25 27 50 51 28 52 53 54 55 29 56 29 58 31 32 34 35 60 61 62 63 64 65 66 67 68 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 5 23 18 43 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 57 58 59 60 61 62 63 64 65 66 67 68 5.0623 -3.053 1.039 -7.202 2.7348 -1.4901 3.2023 -3.6957 -7.2184 0.4965 1.3312 -0.875 -0.2642 1.3391 4.1852 3.5034 2.8309 2.6981 5.0989 4.4714 0.9834 2.1795 3.9578 -2.7859 -0.2113 4.5982 2.2303 -0.1728 1.0304 -5.0931 -5.9308 -5.9478 2.3019 -5.7374 -5.5972 0.8382 1.3394 -0.0787 -0.2336 -1.1511 -1.0805 4.6173 4.4084 2.5513 2.1245 4.7466 5.1105 3.6932 6.1579 4.29 3.1763 -1.1632 4.8426 5.2421 4.7476 3.1922 -3.3082 -1.0985 5.3496 2.987 2.7372 2.1232 -5.4235 -6.6732 -5.0004 -4.8137 -6.4574 -5.2272 -1.8864 -1.3561 5.5479 -0.7527 -2.3519 -1.1843 1.3529 -0.7209 0.2207 -1.1386 -2.2696 -0.9566 -1.5361 0.1645 -3.3797 -1.1006 -2.8194 0.102 -2.6411 -3.9344 1.4861 2.2169 -1.0229 -1.1049 2.1561 1.7356 3.5806 3.5195 4.2195 -0.5407 -1.1985 0.33 6.2096 -2.2392 1.2927 -3.2411 -2.1212 -0.9241 -2.5946 -1.7254 0.0296 -3.9227 -1.1279 -2.0414 -3.6466 -1.7303 -4.8063 -3.8902 -2.644 -0.0131 -1.3009 1.6349 2.129 0.8825 2.5012 4.0767 -0.299 4.0306 -1.821 5.8018 6.2091 7.2561 -1.8002 -2.7787 -2.9821 1.9753 1.899 0.7681 -2.5431 1.7319 0.9425 0.3962 -0.6994 0.085 -0.3345 -0.4261 -0.5953 -0.5148 -1.1692 -1.2078 0.7753 -0.3658 0.9735 -0.9222 0.6825 -0.5533 1.9072 2.338 -0.0039 0.0022 -2.3845 0.557 0.33 -0.3239 0.3155 0.6452 0.6363 -0.2958 0.5655 -0.9935 0.9163 1.5847 -2.0515 -1.0311 -2.2564 1.6629 1.0503 -1.9369 -1.6324 0.1405 -0.3053 1.4036 0.83 2.3754 2.4052 3.09 1.6795 -2.6492 -3.0982 0.3468 0.6667 -0.5372 -1.09 0.2959 -1.2654 0.8987 -3.4697 1.6674 -0.0889 1.1844 2.536 1.7677 1.2658 -1.7064 -2.3545 -2.9384 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039676B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.6184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.151 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18341884187530925568 10074138 170 17327429464687765658 10411042 1 18270692961057864342 10439779 11 18272082807921855177 10675989 125 18127700541404921177 11136131 41 18266447900749678753 11456790 92 18188778224371807089 11720765 8 18410562973130325857 12788726 201 18192442874519630410 13140716 1 17906449184233679528 13402501 40 18262234530043896277 13540713 5 17755599148647307214 13583140 156 18265063611821619707 13782708 43 17967251984272134851 14068700 675 17606109594594621850 14400156 260 18195543509857432760 15081414 286 18272380809710966492 15183329 4 18339930320919276855 15420108 30 17557965515340491862 15439362 3 17765437934811480840 16992752 21 18192999223726002830 17980427 26 18051674831613510716 18393751 57 17326892280585790529 19246450 95 17835209588335303696 19301679 30 18050842217934340858 21304303 94 8213856050815809994 2132832 1 18060426776893808097 21344244 78 18337939100860932954 22223350 30 17265254268470882818 23559900 14 18341618156966948339 3178227 256 18267027335093348472 376196 1 17624415677122721596 3882209 13 18267571425613193337 4058900 60 17760922240170362092 6086070 43 18410293614509479863 6697151 62 18340471314735909749 70251023 43 18128836165776513798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.9 14.25 6.51 1.81 28.79 11.15 0.4 -10.08 0.6 -9.69 -4.18 -1.4 -1.36 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1461.641 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 4 41 13 22 18 44 28 33 24 5 48 35 14 19 17 50 27 16 30 9 34 39 29 45 52 7 38 21 36 20 11 49 23 12 46 26 43 37 15 42 47 40 10 31 51 6 25 3 2 32 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.68 10 0.16 11 0.27 12 0.22 13 0.22 14 -0.16 15 -0.19 16 0.45 17 0.37 18 -0.33 19 -0.2 2 -0.57 20 -0.2 22 -0.15 23 0.28 24 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.06 31 -0.04 32 0.11 33 0.28 34 0.18 35 0.18 4 -0.02 42 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.81 52 0.15 56 0.15 57 0.37 58 0.15 59 0.4 6 -0.51 7 0.05 8 -0.49 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 8 donor 1 9 acceptor 4 6 10 12 13 rings 5 4 9 30 31 32 rings 5 7 14 18 21 22 rings 6 21 22 25 27 28 29 rings 6 5 10 11 14 16 18 rings 35 1 1 0 0 0 0 0 1 2