10255241 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 62 63 64 65 66 67 68 69 70 71 72 73 8 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 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 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 24 25 25 25 26 27 27 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 36 8 9 17 24 20 58 23 24 26 20 26 57 10 13 37 11 14 38 12 39 40 12 41 42 18 19 43 44 15 45 16 21 17 46 47 20 48 49 50 22 51 52 53 54 55 23 56 25 28 27 59 60 31 29 32 30 61 30 62 63 33 64 65 66 67 34 68 35 69 36 70 71 72 73 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 8 1 10 13 37 1 1 9 1 14 11 38 2 1 17 2 20 16 48 2 1 20 3 7 17 52 3 1 14 9 45 15 16 21 1 1 19 13 51 22 56 23 2 1 27 25 32 29 30 62 1 1 28 24 61 30 63 29 2 1 31 26 64 33 34 68 1 1 34 33 69 35 70 36 2 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 62 63 64 65 66 67 68 69 70 71 72 73 2.2163 -1.3602 -3.4251 5.7276 0.504 -6.3512 -4.1109 3.4004 1.0464 3.6712 1.1776 2.4556 4.5717 -0.1521 -1.0875 -2.3019 -2.1901 2.5026 4.9462 -3.5575 -1.0575 4.8716 5.2286 -0.0636 4.9235 -5.4731 3.908 0.5621 2.5743 1.8832 -5.7728 4.4826 -5.9448 -5.8524 -6.0227 -5.9301 3.2277 0.9578 4.5635 3.8478 1.224 0.3023 5.4561 4.3113 -0.2726 -2.466 -3.1804 -1.7817 3.4402 1.6048 5.3035 -4.256 -0.099 -1.2393 -1.8368 4.521 -3.4625 -2.9131 5.8624 4.5754 -0.0681 1.9348 2.4758 -5.8386 5.1652 5.0373 3.7082 -6.1601 -5.6369 -6.241 -6.8771 -5.7059 -5.1407 1.8874 -1.4904 -2.6948 -1.2653 -1.3143 -1.5205 -1.4886 2.6909 2.7004 3.4866 3.5158 4.3116 1.7884 1.7903 1.5847 0.7205 -0.7104 5.6328 0.7319 -1.3873 2.1904 -0.5793 -1.5899 -1.6986 -3.04 -1.5468 -3.5799 -2.4732 -3.4144 -2.6932 -1.6466 -4.3521 -0.5356 0.7923 1.9105 3.2868 3.3899 3.3921 4.1109 2.8126 2.8455 4.1634 2.409 1.3108 1.2674 0.69 1.2224 -0.7307 6.1768 6.1984 1.077 -0.8384 2.6502 1.4229 2.9538 -0.94 -1.5799 -3.2142 -3.6042 -3.1421 -2.827 -3.842 -2.312 -2.6363 -3.7219 -5.2232 -4.7152 -0.6292 0.9004 1.845 3.8152 3.2779 3.8488 -0.6482 -0.6953 -2.131 1.6278 -2.0512 -0.8745 -0.2611 -0.8037 -0.4562 0.4811 0.8422 0.8103 -1.2244 -0.3816 -1.3302 -1.0376 -1.5863 1.0279 -0.2209 -1.596 -2.7069 -0.4835 0.5521 -1.0416 0.2164 -0.0183 1.1931 0.0534 1.0825 0.0338 1.4371 2.3522 2.1669 1.601 2.3217 1.7491 -1.6347 -1.3013 0.3589 1.3276 1.711 0.9742 -1.4134 -2.178 0.5669 0.0481 -1.464 -2.6038 0.9868 1.2526 0.7451 -2.2367 -2.9576 -3.4663 -2.7987 -1.4439 0.5164 -1.488 0.2647 -0.8167 0.8631 1.8534 -0.7905 1.8726 2.931 1.9882 3.0361 3.2275 0.5422 3.3849 1.895 0.6777 2.2574 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C7B8900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.0027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17986693617841698356 10675989 125 18125719234805659760 10838868 217 17979638931989086433 12107183 9 18272378538158778065 12422481 6 18412269398149082973 13512321 179 17843982342647305825 14004852 214 17482286907052933737 14784336 7 17553189309812482151 14904385 45 17825381882379917083 15684973 49 17489581291073224607 15776043 110 18340780298798712577 16112460 7 18197499726175174392 21591340 35 18054503888323238880 22122407 14 18340780320458522683 392239 28 18186237316517755459 4435113 14 17314247698654540395 463206 1 17977644439265116156 513202 73 17894631427279514509 86090 222 17603305989892667018 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 700.67 15.71 6.87 2.28 16.96 4.63 0.06 -5.67 -9.16 -8.7 -3.26 2.36 -0.25 -4.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1421.389 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 18 15 4 17 6 13 10 7 9 14 12 2 11 5 8 3 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 36 4 3 1 6 6 0 0 1 26