160556 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 8 8 8 8 8 8 7 7 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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 37 17 18 38 18 19 39 19 11 12 29 15 35 36 10 11 20 21 13 22 23 24 25 14 17 26 15 27 28 16 30 31 18 32 19 33 34 1 1 2 1 1 2 1 1 2 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 12 7 14 17 26 1 1 15 8 13 18 32 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 39 -3.1835 -2.3408 5.3761 5.3014 -5.5112 -3.9397 -1.121 5.1713 1.3306 2.5705 0.0491 -2.3494 3.8927 -3.5394 5.152 -4.8419 -2.6066 5.2878 -4.6982 1.347 1.3597 2.5335 2.5296 0.0476 0.0463 -2.1977 3.8972 3.9296 -1.0882 -3.252 -3.7512 6.0396 -5.2236 -5.6 5.0965 6.0697 -3.3512 5.4536 -5.4118 1.0841 2.7154 -1.9364 -1.4227 -1.5838 -2.4705 0.7118 1.2033 0.7052 0.3631 0.3727 0.4093 0.6517 0.1855 0.3849 -0.2884 1.5347 -1.0638 -1.5561 1.772 0.1452 -0.6981 0.9334 -0.6971 0.9311 -0.5136 1.7003 0.0461 0.1783 -0.5586 1.1146 0.6361 0.503 -0.4678 2.1883 1.0979 1.8125 -2.8641 -2.4153 -1.757 -0.4272 0.7315 -1.4746 -1.2166 0.1643 1.0959 -1.0948 1.059 0.229 0.2947 0.375 0.9526 1.323 0.1183 0.6724 -0.6114 -0.3025 -0.1317 1.315 2.0022 -0.0458 -0.7067 0.0513 -0.6489 -0.1985 1.2779 1.867 1.9646 2.0783 1.8687 0.711 0.0174 1.4427 -0.8431 -1.565 -2.3923 0.4223 -1.7276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002732C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.5346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.15 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 11963390751869732321 117890 112 10665224860898193218 12596602 18 12535349004152573199 12916754 54 18413107294539488785 14251764 75 11100336749670485911 14347332 77 18261387815093835545 14528608 73 16081091485063342280 17834072 33 18040435482183960976 17844677 252 18335425643018024048 17857418 61 18411697682057076074 200 152 17603580863799912201 20621476 66 11458689592110712647 20645477 70 18271252643005292746 220451 1 18271538553844366024 22224240 67 10735889400333369447 23402539 116 18040433304630494569 23503953 91 12463568499924140680 23557571 272 18409732841888011469 23559900 14 17604430833195550961 3268164 11 17530678805918638205 49783359 22 17847063302596803795 5104073 3 11815890150755131972 5281201 14 18259990362323785756 57483677 66 18412826884835623010 59755656 215 18408602531165819867 59755656 520 18266740178418354089 7495541 125 18059856199104888008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.83 15.71 2.09 1.29 10.94 0.41 0.25 7.74 2.83 -1.34 0.49 -0.23 -0.12 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 665.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 84 46 87 57 40 76 70 67 72 13 75 66 15 25 33 86 4 5 68 3 85 105 17 65 26 47 103 32 35 55 6 42 37 21 73 71 92 59 61 34 93 12 98 78 16 2 44 30 56 95 83 53 23 22 50 102 90 7 8 69 43 28 101 97 81 79 10 48 82 91 20 77 94 54 63 60 31 89 99 49 9 29 74 62 100 36 11 19 18 52 14 64 80 24 96 51 106 58 27 104 88 39 38 45 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 11 0.27 12 0.33 15 0.33 16 0.06 17 0.66 18 0.66 19 0.66 2 -0.57 29 0.36 3 -0.65 35 0.36 36 0.36 37 0.5 38 0.5 39 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.9 8 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 1 2 17 anion 3 3 4 18 anion 3 5 6 19 anion 19 2 2 0 0 0 0 0 1 1