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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 12 15 44 1 1 11 4 10 13 45 1 1 14 7 24 25 50 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 72 73 74 75 76 77 78 79 80 81 -7.6386 -5.5216 -6.3032 1.2427 2.1743 -2.0427 0.7947 -2.2502 3.7483 -0.5322 0.0097 0.4674 -1.0121 -0.2835 -0.8846 3.0971 2.0142 3.7223 1.9542 3.3168 4.7572 2.4752 4.7465 -0.7059 0.1559 -3.371 -2.1292 3.4637 3.7886 5.7052 2.1251 5.6345 -4.6927 3.4253 6.5994 2.5927 6.5625 -4.9237 -5.6863 -6.1482 -6.9108 -7.1419 -6.3952 -1.453 0.2476 1.3658 0.0512 -0.6217 -1.1635 -1.1397 -1.7187 -1.197 -0.0299 2.8194 1.3579 -0.6849 -0.0747 0.9377 -0.6946 0.5305 -3.2943 -3.3655 -1.23 -2.0955 -2.978 2.8811 2.9125 4.4086 4.4418 5.7466 1.4799 5.612 3.7924 7.3301 2.3087 7.2656 -2.284 -4.1546 -5.5198 -7.6842 -8.1023 2.1101 2.4871 2.364 -0.6876 0.8204 0.737 1.6522 -1.5679 2.0242 0.822 -0.633 1.8588 -1.6417 1.9049 1.2366 0.974 1.1365 -0.1877 -1.9229 -1.514 0.1781 -2.3294 1.5697 0.608 2.9483 -2.0977 -2.2972 3.4257 -1.978 -0.5409 -3.5993 2.2818 -1.5579 -3.2389 0.157 -4.0486 1.5474 -0.1822 -2.4336 0.3178 -1.9336 -0.5579 1.7887 0.889 -0.8592 1.8503 2.8709 -2.6655 -1.4488 2.3269 0.6514 2.2865 1.1227 -1.8047 -2.7139 -0.229 0.3586 2.6004 3.2491 3.8477 -1.7821 -3.1956 -2.0388 -3.3828 -2.0736 3.8062 3.5483 3.9688 -1.3595 -1.6255 -4.2538 3.3645 -3.5884 -0.3936 -5.0324 2.0704 -0.111 0.505 -3.5075 -2.6155 -0.1891 0.0137 0.3359 -1.6835 -1.5534 2.75 3.1941 1.0853 -0.599 0.0122 -0.9055 -0.8274 -0.3372 -1.357 2.0364 -2.3425 0.619 1.5699 0.1885 -1.5236 0.6215 -0.7253 -0.1623 -0.8167 2.7235 3.0555 -1.3807 0.6665 0.2543 1.8604 -1.483 0.329 -1.6307 -0.9025 2.329 -2.3024 1.5645 -2.3739 -0.8973 -0.4646 -0.4543 -0.0214 -0.0165 -0.4481 -0.3139 0.2131 -0.9557 -0.4193 -1.3252 -2.4263 1.4953 -2.7401 -2.3747 -3.0172 -2.1871 -1.989 2.0342 3.5817 3.736 3.6777 2.5537 -2.4308 -1.4054 1.226 0.5112 1.3218 -0.588 1.1884 0.3406 2.4726 -1.4383 -0.2529 -1.6946 3.2894 -2.8889 1.9266 -3.0171 3.6043 -1.2423 -0.462 0.32 0.3327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039655A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.187 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17895756322564612046 10190206 1 17987536908462555160 10906281 52 17023197053797555286 11135609 187 18268718393199870308 11578080 2 17168156641033901906 11828532 37 13038902300576350487 12106331 60 17275108302184786769 12128747 34 18411133650309758295 12156800 1 13791762827277805334 12788726 201 18059296456996008707 1361 2 17968661648172459612 14118638 360 18261390070875377815 15001296 14 17630878507507135075 15183329 4 18343300358481211841 15439362 3 17904769126335832820 17809404 112 16298966306660670538 21792965 302 18272090556649765072 22223350 30 14188717714493072727 394071 54 16443066118542623199 4058900 60 18113904904934215906 4197921 191 18335980892506053141 4340502 62 14056990668361870918 46939830 39 18342745143427404373 6086070 43 17559939044318060621 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 17.29 4.18 2.73 24.36 1.61 1.67 -4.47 -9.26 -1.24 1.62 -2.34 -0.86 -2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1797.54 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 93 69 48 99 44 38 98 101 92 102 82 111 53 24 114 104 94 12 45 16 95 84 41 88 71 67 103 83 91 81 19 58 79 22 32 50 100 30 97 13 64 61 105 72 106 47 54 23 74 14 110 89 46 51 56 112 6 109 5 76 65 49 26 62 66 108 60 15 3 10 78 73 34 35 11 96 55 59 7 68 63 17 70 85 4 80 21 107 42 20 77 113 18 28 90 2 40 27 39 52 87 9 37 86 57 31 25 29 8 33 75 36 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1