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1 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 1 1 8 9 13 10 42 2 1 9 1 8 11 43 1 1 12 5 23 22 48 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 82 -0.5411 -3.7899 -2.2333 5.6468 -1.6373 3.0729 -2.0244 0.7386 0.7922 -0.224 1.6632 -1.9409 2.1299 -2.4263 -2.6839 -2.6131 -0.7111 -3.0634 -2.2792 -2.1815 -1.9107 -2.4101 -2.9878 3.4562 3.9047 -1.868 -4.4184 -2.2541 -2.6951 -1.5183 4.6871 -4.905 -1.8623 -4.0452 -1.5003 4.5962 5.9182 5.7362 7.0582 6.9674 4.3571 0.3914 1.1512 0.0498 -0.0999 1.4014 1.4376 -1.0346 2.0546 2.7967 2.591 -0.1652 -0.3059 -3.4672 -1.8235 -3.976 -2.6762 -3.1133 2.6722 3.5989 3.6355 4.9635 3.7946 -2.3562 -2.3469 -0.8008 -5.1077 -2.5331 -2.0412 -1.2319 -5.9555 -1.8408 -4.4243 -1.1987 -2.5291 3.612 6.0035 8.0166 7.8589 3.6492 3.9825 4.471 1.314 1.2741 5.1166 -1.8075 1.5112 1.9274 -1.5827 1.9071 1.3487 1.0896 2.211 2.8504 1.9143 -0.6056 0.7748 -1.2297 0.3699 -0.5272 -2.6103 0.2396 -2.7994 3.7557 2.7674 0.6752 3.0297 -1.3996 -0.6237 -3.7188 0.9194 -4.0429 0.0697 0.0503 -4.9686 0.8241 -5.1261 -0.5957 0.1732 -1.1575 -0.3887 -1.0539 -1.8757 2.9457 0.3151 1.1918 0.0368 2.0901 3.2637 3.273 2.2044 2.6503 0.9265 0.6972 -0.6095 3.6215 3.59 2.457 2.0621 3.7465 -0.0893 0.8206 3.9643 2.8649 3.1843 -2.2325 -0.476 -1.3896 -1.2164 -3.6122 1.5286 -4.1743 -0.025 -5.8251 1.3535 -6.1055 5.6613 -0.6706 0.6887 -0.3081 -1.4895 -2.439 -0.8805 -2.4289 0.9516 -1.032 -1.5808 -1.8218 -1.8426 1.1307 -1.767 -1.0238 0.4255 -1.9268 1.3426 -2.3411 -1.6728 -0.8842 -1.2507 0.3418 2.0072 1.5322 0.1942 2.3213 -1.1371 -1.2041 -3.4444 1.7888 1.6215 -3.1983 1.8855 1.0662 3.4381 -1.6447 1.1682 3.0041 0.5738 3.7773 -0.7619 -0.0544 1.8161 -0.6293 1.2414 0.0186 -2.4286 -0.9842 0.3604 -2.9841 -1.6732 2.4004 1.1219 -2.7931 -2.7276 -1.2192 -1.6437 2.8983 1.7257 -0.958 -0.2946 -3.0947 -4.2232 -3.9204 1.7241 2.869 1.1158 1.3981 2.7011 -3.7125 -3.5258 -3.4308 1.2879 2.1107 4.058 -2.6828 3.2691 1.2425 4.6466 -1.1243 -0.8315 -0.5011 2.769 1.7457 -0.4242 -1.811 -2.6898 -3.3666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.7382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18265902346041735366 10305334 12 17489041339841101531 10928967 22 18260826021231019930 11387372 6 17987817211118811798 11607047 403 18117836600334478313 12156800 1 16231153768399181401 12608794 3 18340216240696444005 13135754 10 17604156930351704161 14114206 34 16154246404184491508 14856354 85 17023189283880093065 14950920 106 17987236823175636896 15361156 5 18269257097830550716 15484559 13 16884660581536744077 17974551 9 17489597787366796474 20764821 26 17387699538135563458 22907989 373 13696406946471209811 3383291 50 18261943086157532327 469060 322 18040441022386668698 5080951 261 17605528030442277940 508706 21 18337938065805443366 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.34 12.33 5.55 3.85 27.5 3.48 -0.43 2.89 -5.44 -5.11 3.37 -4.15 -1.97 2.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1735.5 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 11 43 36 2 51 20 25 52 39 69 88 63 31 29 7 16 67 46 84 35 18 27 73 89 90 82 28 41 15 38 50 61 91 6 65 79 60 59 32 93 19 70 92 14 56 45 48 62 66 72 33 71 42 58 77 26 76 22 83 17 80 53 21 78 49 37 4 64 86 57 81 74 47 5 68 3 34 9 75 13 8 23 24 55 10 85 44 40 30 12 54 87 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 41 3 3 0 0 0 0 0 1 1