998816 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 17 16 9 9 9 9 8 7 7 7 7 7 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 2 3 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 19 20 20 22 22 23 23 24 24 25 25 26 21 17 17 19 19 18 9 13 14 16 11 18 32 21 33 20 21 34 15 17 18 27 28 16 29 19 30 31 22 23 24 35 25 36 26 37 26 38 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -7.6368 -2.9179 1.2184 0.3084 6.9283 6.3671 1.9059 2.8933 4.1598 -0.0911 -0.857 -2.4428 2.5906 1.9839 3.7543 4.6861 1.2539 1.2825 6.1017 -3.6893 -2.0904 -3.7086 -4.8577 -4.9354 -6.0843 -6.1233 1.2849 2.5736 3.9052 0.9435 6.401 -0.579 -0.4851 -1.6496 -2.789 -4.9059 -4.9504 -7.0025 1.9963 -3.2658 3.0007 1.043 0.5758 -0.6249 -2.5744 0.1357 -0.2749 -1.5667 -2.4514 -0.769 1.2649 -0.6415 1.6306 0.6468 1.8872 -1.7081 0.552 -0.1053 -2.0915 1.2638 -0.842 1.9169 -0.1888 1.1906 0.0462 -1.1237 2.4859 2.186 1.3677 -0.9064 -3.3889 -0.1595 1.8386 -1.9151 2.9923 -0.7684 -0.2836 1.3336 0.7252 0.4431 -0.5045 1.2228 -0.1631 -0.7468 -0.6219 -0.7837 -0.0618 0.2195 -0.0607 -1.5814 0.5708 0.1891 -0.0636 -0.7734 0.5827 0.0986 0.4688 -0.1026 0.1849 -0.2212 0.0661 -0.1369 -2.0657 -2.369 1.2139 -1.0687 1.2469 -1.3796 0.0512 0.0332 -0.1693 0.2782 -0.3791 0.1202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000F3DA000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.8071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.181 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 18260546737378258714 11646440 116 17989215870848720081 11719270 70 18272086067975677046 12107183 9 18260257530732661946 12596602 18 15141257558881589173 12633257 1 17603866745075289863 12778500 126 17458620073487504304 12838862 33 18270101461966605433 13402501 40 18412545409853929749 14466204 15 18410855490557118330 14681490 219 18131067079322857625 14790565 3 17259619774085383648 15183329 4 18410575067663012937 15238133 3 18260274066050465062 15351339 4 18197772203533179441 15537594 2 12613026236468954496 18608769 82 18411421756979685803 20567600 254 18261385638436856055 20715895 44 18412546500675142801 21033648 29 18058999713916969602 21279426 13 18268433442739418894 21298829 104 18201724999126591489 21315763 129 18339924947588180895 21774942 28 17417256411786096889 23227448 37 18271807964949363607 23559900 14 18342731958025128761 2838139 119 18342733053019456967 335352 9 18412545422902069932 3680242 22 18336830788269809970 4073 2 18188492500923172240 4093350 32 17131557128918523949 4325135 7 18130784595202405815 508706 21 18336547218008525911 5385378 56 18262237707802756587 5969126 39 18126281077148492863 59755656 215 18412546483268504812 59755656 520 18113892780463078707 6328613 192 18262524818251339372 9981440 41 18260835908314605947 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.92 17.61 3.13 0.97 2.49 1.48 -0.05 -9.26 1.28 2.52 0.71 -0.61 0.33 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.812 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 28 18 79 15 77 22 8 73 68 67 52 49 32 58 47 24 16 64 56 27 19 54 20 40 57 43 71 11 72 39 17 48 76 13 29 6 63 25 70 50 37 38 41 34 59 12 45 7 46 55 78 23 26 31 53 60 9 44 65 62 5 35 61 51 2 74 14 21 69 75 3 33 4 10 36 42 66 30 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.18 10 -0.43 11 -0.43 12 -0.55 13 -0.33 14 0.32 15 -0.15 16 0.11 17 0.86 18 0.57 19 0.86 2 -0.38 20 0.12 21 0.5 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 29 0.15 3 -0.34 32 0.37 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.57 8 0.31 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 7 acceptor 1 9 acceptor 5 8 9 13 15 16 rings 6 20 22 23 24 25 26 rings 26 0 0 0 0 0 0 0 1 6