2920908 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 20 20 20 20 21 21 22 22 22 23 23 23 15 35 15 19 21 19 8 12 31 7 8 9 24 10 11 25 15 26 13 27 28 12 14 13 29 16 30 17 32 18 33 18 19 34 21 22 23 36 37 38 39 40 41 42 43 44 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 9 24 3 1 7 6 10 11 25 3 1 8 5 6 15 26 3 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 -4.4759 -3.1428 3.2583 3.3997 -2.9207 -3.1031 -1.5638 -3.6799 -3.4297 -0.8304 -1.2707 -1.537 -2.2857 0.5749 -3.7168 -0.8175 1.2722 0.5752 2.7248 5.1077 4.6856 4.546 6.6297 -3.5389 -1.3062 -4.7148 -3.463 -4.3849 -0.3381 -2.273 -3.3737 1.109 -1.3438 1.0985 -4.5106 4.6949 5.107 5.0457 4.8976 3.4513 4.8566 6.9381 7.0367 7.0861 -0.6358 1.2119 0.2263 1.9882 1.289 -1.1703 -1.281 0.1819 -1.5602 0.025 -2.3046 1.235 -2.4511 0.0339 0.3358 2.4151 1.2181 2.4082 1.2077 -1.0261 0.1155 -2.3679 -1.0944 -1.9614 -1.6675 0.2763 -0.7023 -2.0917 -2.8468 -3.1133 2.1926 -0.9063 3.3596 3.343 -0.5539 -0.8333 1.0621 -0.0683 -2.6102 -2.3554 -3.1769 -1.889 -0.1503 -1.2946 2.2967 2.3633 0.1727 -1.3018 -0.2996 -0.1609 -0.0402 0.243 -1.6145 -0.2617 -1.1045 -0.3948 -1.9622 -0.3195 1.7337 -0.6443 -0.5499 -0.7206 -0.6173 1.1209 0.192 0.646 1.2237 0.4693 0.9535 -0.1084 -2.2941 -1.669 -1.1778 -2.8155 -0.3782 -0.1984 -0.7676 -0.9039 3.2735 2.1193 0.5508 -0.8277 -0.3627 0.6294 1.3158 1.9113 1.601 0.2482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C91CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.7788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.024 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18340764935384488766 10622 236 17982427572075059806 11036077 4 18060413595127784786 11135926 11 17823421681561197756 11370993 144 17275101687877088942 11552529 35 17559655408572126494 11578080 2 18125693885671652353 11725454 13 14907905911983406841 12422481 6 18196386826622192035 12553582 1 18334016103602354862 12596602 18 17561073740328631074 12623949 98 16156841346310704131 12633257 1 17846502543002961080 13551218 46 18409451349446595075 14178342 30 17846505854180029831 15537594 2 18335431187962650046 17780758 139 17988636394167027162 17857418 61 18337658781377727582 1813 80 17676493813596670086 18927931 339 18335136449900167038 19141452 34 18343013376744641094 193927 3 17822016376461100752 20554085 129 16988283054601038723 20600515 1 17417817253137435712 20645477 70 17604701296207871766 20693207 138 15719398364593519016 21033648 29 17202506419467759641 212916 134 17274556346914768723 21339142 149 16989130872497318405 22182313 1 18124324800177898085 23175994 123 17240482537362562373 23503953 91 18060708298877904864 23557571 272 16199051554914835877 23559900 14 18337934784566590188 25147074 1 18269561713547641924 2748010 2 18051146799929205437 5104073 3 18271248347093634776 559249 180 18263067860434711998 56633871 153 18341051809251537510 58807428 26 18201169766875765055 5924683 9 17917134096155724766 6992083 37 18270129023267304469 7064713 232 17917709093840609630 7970288 3 18040716995599860282 9862522 239 18269560451238765157 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.87 11.14 2.74 1.74 17.62 0.17 -0.8 5.04 -5.74 0.03 1.19 -1.94 0.27 -2.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 955.478 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 32 60 85 81 38 48 56 6 84 58 41 10 59 68 79 53 62 45 30 87 34 66 72 65 69 28 4 76 8 9 54 40 3 44 77 46 25 31 23 55 37 49 11 12 83 19 15 88 63 18 16 39 73 93 2 86 17 61 42 7 71 67 14 70 13 89 20 47 80 43 90 57 64 21 52 27 29 94 22 33 51 74 75 82 24 5 50 36 92 35 91 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.65 10 -0.14 11 -0.29 12 0.1 13 -0.29 14 -0.15 15 0.66 16 -0.15 17 0.09 18 -0.15 19 0.63 2 -0.57 21 0.28 29 0.15 3 -0.43 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.5 4 -0.57 5 -0.87 7 0.28 8 0.43 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 15 anion 3 20 22 23 hydrophobe 5 6 7 9 11 13 rings 6 10 12 14 16 17 18 rings 6 5 6 7 8 10 12 rings 23 3 0 3 0 0 0 0 1 2