452705 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 17 16 16 8 8 8 8 8 8 7 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 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 5 -1 10 1 1 2 2 2 2 3 3 3 4 4 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 36 37 37 38 39 39 40 40 41 41 3 5 6 7 38 8 9 42 18 19 12 22 24 13 23 27 14 16 15 17 18 20 19 21 30 35 31 36 25 26 28 43 44 29 45 46 28 47 48 29 49 50 32 51 52 34 35 34 36 33 53 54 55 56 57 58 32 59 60 33 61 62 63 64 65 66 37 67 68 38 39 40 41 69 42 70 42 71 1 1 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 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 62 63 64 65 66 67 68 69 70 71 -6.5742 -1.4796 -5.0244 2.0612 -1.8161 -2.2291 -0.0404 -5.1756 -5.0431 -0.8452 5.1442 -0.6976 3.835 0.663 3.5687 -1.883 2.7353 0.7864 2.2383 1.8563 4.7132 0.3189 6.2528 -2.1943 -0.3822 1.1557 5.3821 1.5396 6.0023 -3.2523 2.9433 -3.25 4.3272 -0.2274 -1.7044 1.4207 -1.4156 -2.0412 -1.8851 -3.1537 -2.9975 -3.6319 2.1358 2.7235 4.8594 4.4732 0.487 0.0391 6.377 7.1874 -2.4087 -2.1269 6.3716 5.3751 2.3966 1.3675 6.8417 5.9244 -3.5482 -3.9961 2.1873 2.8208 -4.2362 -3.0583 4.3782 4.5153 -2.59 0.6068 -1.4024 -3.668 -3.3565 -2.4499 -1.1176 -3.7865 1.5003 0.3078 -1.9817 -1.4096 -4.5414 -4.4251 5.3233 -2.2045 4.0317 -1.7163 3.3911 -0.33 3.1211 -2.5986 2.0493 0.1419 4.3096 0.6597 6.2677 -1.2743 5.9854 1.1633 -0.7286 -3.618 5.6523 0.005 3.7358 -4.093 5.0631 -4.4791 -0.189 1.7919 -2.1032 -1.0802 -1.5443 -1.4372 -2.3785 -2.2714 -2.7421 4.4566 3.8771 1.08 1.4844 6.4898 7.1899 -1.0551 -1.7276 6.2506 6.9011 -3.9124 -3.7859 6.3267 5.5226 0.6982 -0.2257 3.8946 3.0704 -4.6059 -4.4198 5.5346 4.8949 -4.3366 -5.54 1.1671 -2.8237 -1.0782 -2.7417 -2.538 -0.748 2.4033 -0.7068 -0.1491 2.5174 3.3269 2.3555 0.5231 -2.0099 -0.1396 -0.1915 -0.1869 -0.2005 -0.1513 -0.1347 -0.276 -0.2385 -0.1895 -0.175 -0.0866 -0.0751 -0.0692 -0.3764 -0.1527 -0.256 -0.2426 -0.4703 -0.7261 0.4052 -0.3108 -0.2978 0.4308 0.2085 -0.2828 -0.2945 -0.2714 -0.3514 0.7988 -1.6099 0.6896 -1.719 -0.5693 0.964 -0.5989 -1.0777 0.6061 0.99 -0.5894 -1.4443 -0.0264 -1.1934 0.4444 -0.1019 -1.5545 -0.618 -1.8029 0.2822 1.4758 -1.3552 0.1434 0.3082 -1.3376 0.3531 1.4989 1.2959 0.01 -0.3505 -0.3244 -2.5154 1.5738 -2.709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006E86100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.8924 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.311 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267582404530893750 10411042 1 18339077198258260654 11115154 58 18335974351334580999 11377469 6 17916318297188148583 11578080 2 17558236909886658122 11763715 3 18265917829292953014 11991303 11 17899989226638841932 12788726 201 18261668156283634747 1361 2 17907009934958071378 13911987 19 17900838346516802630 140371 6 18335702810052255342 14068700 686 18271231782385935882 14400156 413 18051966216040245487 14790565 3 17474389072101647580 15200665 1 18049726208982876450 15320467 1 18194962078569377262 15361156 5 18191045430006835854 15400415 2 17330553147485072844 15439362 3 17690273133417726973 15444296 8 18342742879609803543 15484559 13 17692816303754478414 15927050 60 17833551189281295431 19301679 30 18410571773486854802 19304671 126 17611985612899565183 19311894 1 18193828250680407421 20101258 96 18410582794525345428 20587220 46 15398442304836249807 21133410 171 17540481999853166250 21133665 82 17040361212445977694 22223350 30 18200582589106890064 22311459 1 18266737077304006918 23559900 14 18121773092048049027 244849 19 17463696746960717515 3380486 145 18337690623648114552 3383291 50 17546722652132413546 350125 39 17474389076718615084 376196 1 17036422774009272504 38695281 34 17330270572246907525 4015057 19 18118404183903952379 4144715 1 17899413384196462707 4461854 278 17981341001974725145 469060 322 18341334478545356258 5265222 85 17547299900384728910 5309563 4 18339079401640248182 6004065 56 18049154763689891530 6677587 24 16753192367472697975 6700243 42 17914928416206987814 70251023 43 18338232798802533219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 828.73 11.19 10.19 1.52 11.37 11.17 1.3 -13.12 -2 -12.5 -2.02 -1.56 -1.61 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1832.171 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 447.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.09 11 -0.84 12 0.37 13 0.1 14 -0.12 15 -0.14 16 -0.12 17 -0.14 18 0.08 19 0.08 2 1.46 20 0.14 21 0.14 22 0.35 23 0.37 24 0.35 26 0.03 27 0.37 3 1.49 30 0.14 31 0.14 34 -0.06 35 -0.15 36 -0.15 37 0.03 38 -0.01 39 -0.15 4 -0.16 40 -0.15 41 -0.15 42 -0.01 5 -0.82 6 -0.82 67 0.15 68 0.15 69 0.15 7 -0.82 70 0.15 71 0.15 8 -0.65 9 -0.65 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 14 1 11 cation 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 2 5 6 7 anion 6 10 12 14 20 22 28 rings 6 10 12 16 24 30 32 rings 6 11 13 15 21 23 29 rings 6 11 13 17 27 31 33 rings 6 12 14 16 18 25 35 rings 6 13 15 17 19 26 36 rings 6 37 38 39 40 41 42 rings 6 4 18 19 25 26 34 rings 42 0 0 0 0 0 0 0 1 1