56848720 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 20 20 21 22 22 23 23 24 5 39 6 40 17 54 17 6 7 25 9 26 8 27 28 29 30 31 14 32 11 12 33 34 13 35 36 17 37 38 15 41 18 42 16 43 19 44 45 22 46 21 47 21 23 48 49 50 24 51 24 52 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 5 1 7 6 25 2 1 6 2 9 5 26 2 1 9 6 32 14 42 18 2 1 13 11 41 15 16 43 1 1 18 14 46 22 51 24 2 1 19 16 47 21 20 50 1 1 23 20 52 24 22 53 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -5.9584 -5.5818 -0.3289 1.4698 -5.3737 -4.6559 -6.4689 -7.2093 -3.6083 3.2034 3.5097 1.7073 4.9755 -2.3142 5.7191 5.1781 0.979 -1.2911 5.3712 2.889 4.3638 0.0173 2.3506 1.0566 -4.637 -4.2087 -7.2102 -6.0246 -6.5126 -7.7807 -7.9166 -3.936 3.6518 3.681 3.008 3.0609 1.5644 1.2422 -6.1761 -5.092 5.4554 -1.989 6.7802 5.7714 4.1552 -1.6352 6.3899 2.3757 2.6503 4.6317 0.3324 3.0466 0.7556 -0.8114 -0.0702 1.6268 -1.9582 -0.9173 -0.5534 0.609 -1.1722 -2.3059 1.2397 -2.9992 -2.0983 -3.1815 -1.9426 1.3101 -0.9351 0.1605 -1.8945 1.8949 1.5062 2.1237 2.3411 1.9962 2.6447 2.5755 -1.3205 0.2278 -0.4118 -1.5486 -3.0769 -1.9443 -2.7733 1.6591 -3.9875 -2.58 -1.1333 -2.5522 -3.8633 -3.6347 -0.8397 2.3075 -2.7064 0.8983 -0.9147 0.1563 -0.006 2.2879 1.8238 2.6306 1.0617 3.3008 1.5943 3.1004 2.9773 -1.1351 1.1334 -1.1598 0.5459 1.4556 -0.0761 -0.7865 -0.9568 -0.2584 0.0913 0.312 -0.8921 0.5864 -1.1673 -0.2555 -0.687 0.1843 0.908 0.5836 -0.4541 -0.5334 -0.7566 0.2967 0.7687 1.1178 0.1945 -1.7128 -1.2298 -1.8854 0.0853 0.6019 -0.9512 1.04 0.1504 1.2069 -0.8012 -1.7861 1.4317 -0.297 1.6857 -1.6528 -1.7732 -1.2076 -0.9244 1.1088 0.5231 1.5396 -0.6641 -1.3616 -0.6367 -1.1962 -0.6646 1.469 2.082 0.7726 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0363715000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.735 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 12895065258903709981 11204353 107 18336266838064814443 12645989 146 17836937694423538006 12838863 1 18336257948056894730 13533116 47 18272937137336675992 14681490 219 18412827966840749529 14784336 7 18130791178337965536 14931854 50 18337687308750779980 15003188 105 18337112242594863574 16067689 302 18268156538421170927 20028762 73 18270963436892731958 20567600 247 18272367607313619501 21197605 99 18342458171123734694 21344244 246 18409451384502288786 23559900 14 18335411349583218789 484989 97 18335715974259471314 5312625 73 18408887330135799339 53794403 172 18115600373624024108 59755656 215 18334575780125934693 6669772 16 18057311997907700144 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 17.53 4.15 1.15 25.36 1.08 0.05 5.88 -5.84 -3.45 0.47 -0.07 0.06 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.537 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.6 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 86 4 81 61 39 82 70 64 15 23 90 50 79 76 72 40 49 67 47 88 3 80 74 63 5 54 41 69 87 16 9 31 19 26 78 85 25 58 57 60 59 29 89 75 18 43 83 8 17 21 24 35 6 66 33 11 62 22 13 51 45 48 84 65 77 32 2 30 42 68 52 12 7 14 91 27 53 56 10 37 28 20 38 46 36 71 55 44 73 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 11 0.14 12 0.06 13 -0.29 14 -0.15 15 -0.29 16 0.28 17 0.66 18 -0.15 19 -0.29 2 -0.68 20 0.28 21 -0.29 22 -0.15 23 -0.29 24 -0.15 3 -0.65 32 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 0.42 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 17 anion 4 10 11 12 13 hydrophobe 24 2 2 0 5 5 0 0 1 1