22307088 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 16 8 8 8 8 7 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 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 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 29 29 30 30 31 32 33 33 34 34 35 36 36 36 11 12 13 26 10 18 22 28 9 10 11 11 19 23 28 53 13 37 38 12 14 39 40 15 41 16 17 20 42 21 43 20 21 24 25 44 45 28 46 47 29 30 33 48 34 49 50 51 52 31 32 36 31 54 32 55 56 57 35 58 35 59 60 61 62 63 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 12 1 10 14 41 15 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 4.6687 5.4809 1.6466 -3.3934 -5.9108 3.9517 6.2748 -6.5399 4.0179 2.7531 5.0707 3.0063 4.2401 2.0515 0.624 -0.2632 0.1611 -2.076 7.24 -1.6131 -1.1888 -4.2449 -7.9327 7.9269 7.5103 5.7373 -10.6784 -5.6587 -8.6723 -8.5658 -10.045 -9.9387 8.8842 8.4675 9.1544 -12.1462 4.8367 3.079 4.2569 3.4299 2.2954 0.0843 0.8407 -2.2453 -1.5438 -4.2616 -3.9453 7.7254 6.9823 6.6996 5.7933 4.9613 -6.1553 -8.191 -8.0606 -10.6102 -10.4216 9.4193 8.6784 9.8998 -12.663 -12.5849 -12.3396 -1.1792 3.3053 1.0766 -0.1009 0.5574 1.0517 0.5318 -0.5217 2.3244 0.5579 0.2762 -0.749 3.4804 -1.4748 -1.1145 -1.5309 -0.3573 -0.4333 -0.4357 -1.1904 -0.0168 -0.5595 -0.2819 -0.3487 -1.4824 4.3686 0.1906 -0.0995 -0.7837 0.4562 -0.5476 0.6923 -1.3083 -2.442 -2.3549 0.4433 2.282 2.4755 4.4216 3.5246 -2.4272 -2.1212 -0.0254 -1.546 0.5734 -1.6558 -0.1244 0.4646 -1.5581 4.1824 5.3228 4.4111 -1.0669 -1.36 0.8772 -0.9421 1.2705 -1.2402 -3.2567 -3.102 -0.3808 0.5329 1.3684 -0.2362 -0.0935 0.3872 -1.2546 -1.4935 0.8325 1.0134 0.4992 1.5362 0.3255 0.6351 -0.3334 0.5781 -0.9172 -1.0056 -0.013 -2.0818 -1.1729 0.6813 -0.0966 -2.1655 -0.2057 0.5708 -0.5296 1.5626 -1.0007 0.7126 -0.488 1.6418 -0.4291 1.7126 -0.3583 -0.859 1.2333 0.0224 0.7896 2.2629 2.08 1.1393 -0.1595 -1.3839 0.8316 -2.863 0.7097 -3.006 -0.17 0.7558 -1.2223 2.5098 -1.4852 -0.4679 -1.771 1.2679 2.4278 -1.287 2.5529 -1.1419 -1.8016 1.9198 -0.234 1.2931 -0.2101 1.3415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0154611000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.6211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.684 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 12612754614633095319 10533779 47 18334576810966221763 10883706 142 17988923362834501911 11061554 47 15267341795069225963 11443803 9 15123788474984271575 11456790 92 18342172250222720912 11534866 41 18113900421157879098 12013929 2 18114180800980309603 12089408 11 17418085551175139159 12098696 120 14620799306189087623 12522641 24 18187079546972372154 12522641 33 10592041367254363236 12539745 222 17677049045752895125 12559415 90 13326855496307443963 12664476 115 18202561765987154953 12728208 25 14273736222813995521 13553643 46 18271530811332836217 14251764 46 17821731620282759303 14344974 52 12895059731534000655 14359421 15 18195813965431222286 14747281 78 18335711598320585420 15247644 1 13912328971752266313 15840311 113 18334296508890025132 16728433 110 13479141207292985335 1818759 1 15936130759787802387 19302320 297 18341894112435767636 20105231 36 16950562139225883378 20812841 46 18343299254490293026 21057603 238 17828481367816354158 21057603 307 18201175295943834836 21591340 7 16773788208477105319 232437 2 16443349758747411043 24893992 56 18343863333830351931 3092352 35 15791729673736709122 3178227 256 18411976958622408638 3711267 37 16343713149267971651 45377200 153 16226057712150324587 4625314 4 18411416250182973695 5381727 24 17704067413896909615 57303763 39 17313680354765426058 5937810 71 11527681765506752763 9663363 56 18272368660625254698 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 706.29 41.62 2.78 1.59 91.82 3.99 0.2 -6.01 -15.94 -10.25 -0.13 0.53 -0.08 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1509.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 59 45 91 54 10 68 35 33 65 57 51 50 38 84 70 88 62 77 18 43 61 44 52 34 89 73 64 72 82 87 25 16 92 49 66 48 93 53 28 71 12 74 36 67 26 17 21 37 24 41 60 81 19 31 1 23 47 69 13 76 79 32 40 58 5 86 85 90 20 11 56 7 75 80 4 22 39 29 2 42 46 14 83 15 78 30 63 55 9 27 6 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 51 1 -0.24 10 0.62 11 0.65 12 0.12 13 0.28 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 0.18 2 -0.56 20 -0.15 21 -0.15 22 0.34 23 0.12 24 -0.15 25 -0.15 26 0.28 27 -0.14 28 0.57 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.14 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 60 0.15 7 -0.63 8 -0.55 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 10 11 12 rings 6 15 16 17 18 20 21 rings 6 19 24 25 33 34 35 rings 6 23 27 29 30 31 32 rings 36 0 0 0 1 1 0 0 1 2