@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3230 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 6.8084 -6.0110 -1.3238 O.2 1 noname -0.2571 2 C1 7.1473 -5.6049 -0.2187 C.2 1 noname 0.0953 3 O2 6.2223 -5.4419 0.7331 O.3 1 noname -0.2025 4 C2 8.4702 -5.2889 0.0412 C.2 1 noname 0.0276 5 C3 4.8763 -5.8808 0.5272 C.3 1 noname 0.0970 6 C4 8.8261 -4.5939 1.2162 C.2 1 noname 0.0192 7 C5 9.4991 -5.6528 -0.8546 C.2 1 noname 0.0192 8 C6 4.7533 -7.4077 0.5583 C.3 1 noname 0.0550 9 C7 3.9623 -5.4128 1.6702 C.3 1 noname 0.0239 10 C8 10.1650 -4.2678 1.4882 C.2 1 noname 0.0599 11 C9 10.8410 -5.3308 -0.5876 C.2 1 noname 0.0599 12 N1 4.8912 -7.9676 -0.7395 N.3 1 noname -0.0732 13 C10 3.3643 -7.6036 1.1693 C.3 1 noname 0.0138 14 N2 3.2913 -6.5947 2.2283 N.3 1 noname -0.3123 15 O3 10.4520 -3.6118 2.6373 O.3 1 noname -0.2755 16 C11 11.1909 -4.6328 0.5893 C.2 1 noname 0.0530 17 O4 11.7829 -5.6987 -1.4865 O.3 1 noname -0.2755 18 C12 4.8482 -9.2955 -0.9945 C.2 1 noname 0.0096 19 C13 12.5068 -4.2997 0.8674 C.2 1 noname 0.0909 20 O5 4.6541 -10.0814 -0.0375 O.2 1 noname -0.2963 21 C14 5.0211 -9.7925 -2.3074 C.2 1 noname -0.0244 22 O6 12.7828 -3.1327 1.1104 O.2 1 noname -0.2891 23 C15 13.5287 -5.2296 0.9124 C.2 1 noname 0.0004 24 C16 4.6651 -11.1234 -2.6243 C.2 1 noname -0.0079 25 C17 5.5551 -8.9775 -3.3333 C.2 1 noname -0.0079 26 C18 14.5306 -5.1816 -0.0814 C.2 1 noname 0.0270 27 C19 13.6067 -6.2055 1.9414 C.2 1 noname -0.0100 28 C20 4.8330 -11.6233 -3.9272 C.2 1 noname -0.0175 29 C21 5.7230 -9.4774 -4.6362 C.2 1 noname -0.0175 30 O7 14.4886 -4.2506 -1.0643 O.3 1 noname -0.2796 31 C22 15.5856 -6.1055 -0.0724 C.2 1 noname -0.0312 32 C23 14.6576 -7.1574 1.9245 C.2 1 noname -0.0614 33 C24 12.5937 -6.2235 3.0264 C.3 1 noname 0.0166 34 C25 5.3620 -10.8013 -4.9341 C.2 1 noname 0.0141 35 C26 15.6465 -7.0894 0.9245 C.2 1 noname -0.0376 36 C27 14.7756 -8.2303 2.9355 C.3 1 noname 0.0045 37 C28 12.9846 -7.0714 4.2484 C.3 1 noname -0.0489 38 O8 5.5229 -11.2882 -6.1840 O.3 1 noname -0.2838 39 C29 13.5086 -8.4313 3.7815 C.3 1 noname -0.0489 40 H1 4.4853 -5.4858 -0.4126 H 1 noname 0.0640 41 H2 8.1051 -4.3188 1.8842 H 1 noname 0.0658 42 H3 9.2721 -6.1578 -1.7125 H 1 noname 0.0658 43 H4 5.5072 -7.8186 1.2323 H 1 noname 0.0510 44 H5 4.5403 -4.9167 2.4503 H 1 noname 0.0455 45 H6 3.2153 -4.7207 1.2783 H 1 noname 0.0455 46 H7 5.0612 -7.3606 -1.4774 H 1 noname 0.1318 47 H8 2.5903 -7.4166 0.4234 H 1 noname 0.0445 48 H9 3.2523 -8.6066 1.5823 H 1 noname 0.0445 49 H10 3.9022 -6.9356 2.9743 H 1 noname 0.1223 50 H11 9.6730 -3.3858 3.1873 H 1 noname 0.2182 51 H12 11.4389 -6.1717 -2.2735 H 1 noname 0.2182 52 H13 4.2771 -11.7383 -1.9073 H 1 noname 0.0631 53 H14 5.8300 -8.0134 -3.1403 H 1 noname 0.0631 54 H15 4.5700 -12.5862 -4.1402 H 1 noname 0.0650 55 H16 6.1099 -8.8754 -5.3641 H 1 noname 0.0650 56 H17 15.2255 -4.3005 -1.7073 H 1 noname 0.2182 57 H18 16.3055 -6.0685 -0.7933 H 1 noname 0.0650 58 H19 11.6567 -6.6084 2.6225 H 1 noname 0.0316 59 H20 12.4277 -5.2065 3.3864 H 1 noname 0.0316 60 H21 16.4124 -7.7633 0.9176 H 1 noname 0.0626 61 H22 14.9905 -9.1772 2.4375 H 1 noname 0.0316 62 H23 15.6085 -7.9913 3.5985 H 1 noname 0.0316 63 H24 12.1106 -7.2133 4.8844 H 1 noname 0.0270 64 H25 13.7606 -6.5584 4.8184 H 1 noname 0.0270 65 H26 5.9009 -10.6502 -6.8250 H 1 noname 0.2181 66 H27 13.7445 -9.0502 4.6475 H 1 noname 0.0270 67 H28 12.7426 -8.9302 3.1856 H 1 noname 0.0270 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 40 1 10 6 10 1 11 6 41 1 12 7 11 2 13 7 42 1 14 8 12 1 15 8 13 1 16 8 43 1 17 9 14 1 18 9 44 1 19 9 45 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 46 1 26 13 14 1 27 13 47 1 28 13 48 1 29 14 49 1 30 15 50 1 31 16 19 1 32 17 51 1 33 18 20 2 34 18 21 1 35 19 22 2 36 19 23 1 37 21 24 2 38 21 25 1 39 23 26 2 40 23 27 1 41 24 28 1 42 24 52 1 43 25 29 2 44 25 53 1 45 26 30 1 46 26 31 1 47 27 32 2 48 27 33 1 49 28 34 2 50 28 54 1 51 29 34 1 52 29 55 1 53 30 56 1 54 31 35 2 55 31 57 1 56 32 36 1 57 32 35 1 58 33 37 1 59 33 58 1 60 33 59 1 61 34 38 1 62 35 60 1 63 36 39 1 64 36 61 1 65 36 62 1 66 37 39 1 67 37 63 1 68 37 64 1 69 38 65 1 70 39 66 1 71 39 67 1 @SUBSTRUCTURE 1 noname 1