65698399 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 8 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 21 21 8 13 15 21 15 7 9 26 9 14 10 29 30 8 22 23 24 25 10 11 12 15 14 27 16 17 28 18 31 19 32 20 33 20 34 35 36 37 38 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 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 2.8804 -5.2368 -3.7933 0.1937 -1.7652 -1.2287 1.0381 2.4928 -1.1871 -1.8899 -3.2753 -3.9066 3.8459 -3.1136 -4.0936 4.8249 3.8563 5.8143 4.8456 5.8246 -6.1265 0.9134 0.7573 3.1251 2.5898 0.6351 -4.9839 -3.557 -1.7562 -0.2361 4.8702 3.0958 6.5807 4.8538 6.5958 -6.4806 -5.625 -6.985 0.9538 -1.1005 -2.1787 1.1037 2.3423 -1.2689 2.2698 1.8801 1.1411 -0.046 0.0027 1.2198 0.0505 2.3504 -1.1968 0.381 -1.2056 -0.5449 -2.1315 -1.8011 -2.2214 2.7086 3.0197 2.7722 1.4462 0.2197 1.3185 3.3248 -2.127 -1.2937 1.3572 -1.4687 -0.2858 -3.1096 -2.5215 -2.387 -3.1142 -1.9965 0.7288 0.5061 -0.9267 -0.2006 0.1301 -0.4578 -0.0849 -0.285 -0.0948 -0.224 -0.1153 0.1158 0.4057 0.2299 -0.2377 -0.5314 1.0117 -0.8624 0.6808 -0.2563 0.468 0.9121 -0.833 -0.2124 -1.2892 0.0288 0.1954 0.4069 -0.5429 -0.6426 -1.0048 1.7419 -1.5871 1.1528 -0.5129 -0.5538 0.8529 1.1064 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03EA7A5F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.3298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18334582335053539900 11796584 16 18269557127044672556 12107183 9 18268436728564207777 12633257 1 15554158255312804888 12760667 363 18342173397627886831 13073987 5 18413671326919685544 13167823 11 18409729552000870604 13533116 47 18338517572382809305 13551218 46 18341613758809550471 13862211 1 18271245053756051807 13955234 65 18126845134681035936 14123256 34 18343309145763097894 1420 369 18410290341284834425 14216079 64 18411981395239216343 14341114 176 18411983593439129842 14347332 77 18408884049007573813 14420673 8 18197501714496871918 14576447 43 18260831480323797832 15042514 8 18411702080610132009 15196674 1 18410572864692605024 15352361 1 18410291393984357968 15537594 2 18115313259032922064 16120349 21 18270975548531246937 17492 89 18410009983057889793 17804303 29 18343580729018805384 17844677 252 18341618113864359592 17857418 61 18412259549393421302 1813 80 17603581950057639636 193927 3 18114465651479432017 20281475 54 18335136462917353220 20403669 9 18341899597304255014 21267235 1 18410581703323914999 22950370 63 18335986368225605404 235170 7 15213300777447692922 23522609 53 18122379905848583513 23559900 14 18341601650964914537 3004659 81 18259985934407156150 335352 9 18411135810784056853 351380 3 18410011052536492358 4214541 1 18339923723311615328 44062 13 18336824186973926773 46194498 28 17023464273909627732 465052 167 18343024397973607662 5104073 3 18202281398774644000 559249 180 18338232674675749397 7970288 3 18409728495117623699 960060 61 17894354367549880300 9709674 26 18336264660262213400 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.62 15.29 2.87 0.83 4.93 0.18 0.01 -11.16 0.04 -1.74 0.13 0.45 -0.2 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 844.682 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 34 37 111 69 78 16 112 92 73 45 101 6 50 114 82 19 61 35 103 91 98 64 71 113 55 32 44 13 56 8 67 102 4 30 29 26 57 9 12 81 42 96 85 49 25 33 20 28 5 105 89 2 104 99 90 75 97 31 59 40 41 51 7 93 24 47 109 15 88 65 100 70 94 54 23 83 84 77 63 38 66 36 107 95 79 110 46 53 3 58 14 18 62 72 86 10 80 68 76 108 52 43 21 11 48 22 60 74 17 87 27 39 106 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 0.1 11 0.09 12 -0.15 13 0.08 14 0.16 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 0.28 26 0.4 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.87 5 -0.62 6 -0.9 7 0.37 8 0.28 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 acceptor 1 4 donor 1 6 cation 1 6 donor 3 4 5 9 cation 6 13 16 17 18 19 20 rings 6 5 9 10 11 12 14 rings 21 0 0 0 0 0 0 0 1 6