41316081 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 55 56 57 58 59 60 61 9 8 8 8 8 8 7 6 6 6 6 6 6 6 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 7 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 30 30 30 31 31 32 33 33 33 34 34 34 29 12 13 17 23 16 51 28 33 28 8 9 10 35 11 14 36 12 37 38 13 39 40 15 16 41 42 43 44 21 22 17 19 18 20 20 24 23 28 25 26 45 27 46 30 31 47 32 48 29 49 29 50 52 53 54 32 55 56 34 57 58 59 60 61 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 7 11 14 36 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 55 56 57 58 59 60 61 3.7772 2.8851 -3.3427 -0.118 0.4394 0.7274 1.6412 1.0508 3.1069 0.8725 -0.4359 3.6266 1.5078 1.7866 -1.3026 -0.9775 -2.6731 -2.3638 -1.1431 -3.2501 1.846 2.3997 -2.4085 -2.9129 -4.6422 2.5183 3.0721 0.066 3.1315 -2.9249 -4.2969 -5.1574 1.6347 1.8596 1.5525 1.305 3.6801 3.1789 0.9362 -0.1665 4.673 3.5816 1.4187 1.0059 1.3715 2.3878 -2.2992 -5.3239 2.5644 3.5498 -0.4818 -2.9369 -3.9445 -2.2989 -4.7055 -6.2309 1.5268 2.4829 1.9574 1.0055 2.7636 4.3234 -1.8052 -1.3801 2.3215 -3.4264 -2.3395 -0.1751 0.127 -0.53 -1.2522 0.3089 -0.7657 -1.4512 1.2596 -0.6138 1.4322 -0.3799 1.6562 -1.8265 0.7367 1.2861 2.2681 -2.2483 2.7766 0.9363 2.321 3.3031 -2.5188 3.3295 -3.413 2.9743 2.0585 -4.1812 -5.1121 0.6662 -0.763 0.2658 -1.4442 -2.163 -0.9403 -1.0842 0.1464 -0.5537 -2.2696 0.508 2.3007 3.5174 0.2311 2.3422 4.0888 3.2193 -4.2957 -3.2387 -3.6338 3.8455 2.2207 -4.7625 -3.4952 -4.5435 -5.7854 -5.7104 -2.5271 3.4153 -1.0739 1.3593 -0.5839 -2.5927 1.4554 0.1081 1.3672 2.1843 0.1258 2.7751 3.5501 -0.6033 -0.4846 0.7699 -0.4288 0.8194 -1.206 0.2094 -1.9967 0.1402 -1.5396 1.4614 0.2431 -2.6466 -0.5097 -1.5479 -1.903 -2.2749 1.4946 0.8883 -0.8103 0.3621 2.0401 -0.4686 0.8926 0.7667 1.5851 2.3121 2.7347 3.3821 4.1739 4.0759 -2.5881 1.2244 1.9663 -0.2247 -3.7314 0.0681 1.3068 -1.6282 -2.6329 -3.1452 1.9995 0.9205 -1.7325 -0.9096 1.2927 0.4891 0.2182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02766EF100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11049842 53 18130794421048238454 11421498 54 17901663001406736147 11578080 2 15768662068901600609 11640471 11 18261958564750759405 12422481 6 17622977146277826970 12655364 131 17536000571769507672 12788726 201 17982165927009203255 13140716 1 17842251939067693907 133893 2 17677873768876326744 13583140 156 17531519863926933737 13726171 33 18127713714639102969 13965767 371 18409165472281763709 14400156 260 18056473079774182447 14955137 171 18263371291606032280 15463212 79 18268726071852270445 15842332 3 18336253652276864289 1813 80 17827078402950940530 19319366 153 17394144952348606282 20642791 178 17695937456847410757 20642791 239 17623053081019603670 20691752 17 17903622004325413891 21756936 100 17754197571416014332 23366157 5 18265913362526302055 23419403 2 15791724166163945521 23559900 14 17845101662168040077 27425 322 17899160439854128221 3380486 145 17682926961314530114 394222 165 18262816093842331249 469060 322 17391866519510829642 5265222 85 17773856754133219994 59755656 520 17171254107324363228 6086070 43 17391643173292110173 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 658.1 7.29 5.9 3.18 7.6 2.46 1.25 -4.51 2.24 -4.29 -3.82 -3.37 0.27 -5.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1453.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 0.5 11 -0.14 12 0.28 13 0.28 14 -0.14 16 0.08 17 0.14 19 -0.09 2 -0.56 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.19 3 -0.28 30 0.18 31 -0.15 32 -0.15 33 0.28 35 0.45 4 -0.53 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.45 55 0.15 56 0.15 6 -0.57 7 -0.96 8 0.79 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 cation 1 7 donor 5 3 15 17 19 23 rings 6 11 15 16 17 18 20 rings 6 14 21 22 26 27 29 rings 6 18 20 24 25 31 32 rings 6 2 7 9 10 12 13 rings 34 1 1 0 0 0 0 0 1 2