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1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 12 13 14 29 43 3 1 18 2 20 23 52 1 1 22 2 30 25 57 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 74 75 76 77 78 79 80 81 3.9418 -0.4745 -2.5735 -0.7494 -6.1312 -4.2807 3.0805 3.6367 2.0934 -4.5755 1.0599 -6.2455 -5.3459 -7.0835 -6.2312 -5.3798 2.7009 -0.9379 1.6636 -2.4322 -3.1925 0.9422 -0.2053 1.7831 1.6937 3.8546 2.0767 3.2688 -5.4255 1.2651 2.6049 2.355 2.3217 3.2714 3.1347 0.4904 2.6039 0.7725 1.8293 2.6518 4.9142 1.2534 -6.9168 -5.9618 -4.6988 -7.8474 -7.6148 -5.5811 -6.8802 -6.0158 -4.7429 -0.7992 2.0705 0.8557 -2.805 -2.6176 1.2133 4.2848 4.6704 3.5716 1.2344 2.8109 1.7199 4.0165 2.4746 3.748 2.7103 2.2859 3.8786 -0.3303 -5.613 0.1309 1.5749 2.9096 3.1841 5.6307 5.247 4.8815 1.6056 1.3445 0.2144 0.0765 0.1465 0.393 3.0276 -1.3039 -1.1612 -1.0724 -3.7704 -5.5591 0.7068 2.9117 0.1556 1.2319 -0.564 -1.0477 0.0826 3.8772 1.4689 4.1277 1.4588 0.805 -0.0088 2.523 2.1985 0.7881 3.0448 3.0928 5.2069 -0.8284 -1.4943 2.9079 0.1552 -1.9543 2.2547 0.8823 -2.399 -3.319 -3.7637 -4.2237 -0.7749 -3.8645 -6.4149 0.6592 2.0504 1.6629 0.1271 -1.4173 -1.8666 -1.4524 0.8634 -0.303 1.7512 4.7727 4.7364 2.4847 0.9097 0.4114 3.5143 2.9698 2.013 3.6408 2.9341 2.1061 5.0412 5.8319 5.7754 3.9866 -0.9209 2.8356 -2.0632 -1.9497 -4.4069 -0.587 -1.605 0.1174 -4.2353 -2.881 -4.5667 -7.4397 -6.2095 -6.3796 -4.3338 -0.1158 -2.1097 1.5182 2.6218 1.2984 1.5607 1.6759 0.2322 -0.9728 0.058 0.7797 0.1638 -0.2823 -1.4569 -2.024 1.7184 -0.3107 0.6011 0.0011 -1.1251 -0.0148 0.5329 -0.9598 -1.0767 1.1293 2.8849 2.2426 1.5667 0.0631 -1.8554 -2.1458 0.8489 -2.891 -3.0447 -0.663 0.9085 -0.6034 0.1824 2.8873 1.0499 -0.5401 1.4879 -0.2289 0.9304 -0.6605 0.1556 -1.1259 -2.2415 -2.4577 -2.8263 -1.3628 -0.1806 1.0309 0.1015 0.9303 0.9579 0.2394 1.8602 0.9074 3.321 3.6835 2.5794 3.0262 2.6657 1.4377 -1.8319 -2.2803 -3.5805 -1.2913 3.1478 -1.1957 2.9399 3.5525 3.2269 1.788 0.7032 0.2109 -0.3823 -1.6122 -0.195 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C9B7500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 161.7121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.134 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17261002928846008425 10928967 22 18272091604663269199 11093857 5 17976831105645593411 11093857 51 17969801832691603359 11115154 58 17332201379628766029 11488393 25 18114758065732629075 11763715 3 17983023245604847760 13009979 54 17835528119935538390 131258 43 18194696865204759894 133893 2 16883613881337899596 140371 6 18190750725771269771 14955137 171 18338511933238449166 19319366 153 18338241569252190591 21716022 299 18046368343706119630 21796203 349 18269855141677066739 23559900 14 17822003169505289133 376196 1 17342366720719410488 44280117 145 17333942954713705918 44802255 64 16303784474573174558 57527452 28 18114180822861360564 613672 6 17973437703303332283 6669772 16 18269549619431594884 6673363 416 18054512410187758958 6679774 75 17896310489051379050 6695519 79 18195263328377515425 9896288 288 17116620598875106392 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 809.29 12.31 7.53 3.26 31.04 7.86 -1.86 0.67 0.25 -12.61 4.02 -3.64 -1.63 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1710.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 454.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 50 36 41 37 49 53 34 47 33 52 45 20 54 39 44 35 43 21 6 48 32 16 51 30 42 40 46 27 15 4 25 10 12 28 22 9 11 23 31 38 17 7 19 14 13 18 26 8 29 24 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.66 11 -0.48 12 0.06 13 0.3 16 0.3 18 0.34 19 0.3 2 -0.56 20 0.06 21 0.57 22 0.57 23 0.57 24 0.12 25 -0.14 29 0.66 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.18 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.57 40 0.28 41 0.28 42 0.28 5 -0.65 6 -0.57 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.5 72 0.15 8 -0.36 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 5 6 29 anion 4 17 26 27 28 hydrophobe 6 10 12 13 14 15 16 rings 6 24 25 31 32 34 35 rings 6 30 33 36 37 38 39 rings 7 2 11 18 22 23 24 25 rings 42 3 2 1 0 0 0 0 1 2