@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3236 66 69 1 SMALL USER_CHARGES @ATOM 1 S1 11.7350 -9.5780 -0.4461 S 1 noname -0.0418 2 O1 12.3489 -10.4799 -1.6020 O.2 1 noname -0.1909 3 O2 11.7869 -9.9139 1.1068 O.2 1 noname -0.1909 4 N1 12.3369 -8.0180 -0.6421 N.3 1 noname 0.0905 5 C1 9.9969 -9.3749 -0.8571 C.3 1 noname 0.0605 6 C2 13.6319 -7.6519 -0.4530 C.2 1 noname 0.0229 7 C3 14.0868 -6.3039 -0.6100 C.2 1 noname 0.0177 8 C4 14.5448 -8.6709 -0.1050 C.2 1 noname -0.0475 9 C5 15.4787 -6.0588 -0.4369 C.2 1 noname 0.0370 10 C6 13.2277 -5.1918 -0.9199 C.2 1 noname 0.0952 11 C7 15.9037 -8.3948 0.0730 C.2 1 noname -0.0327 12 O3 16.0257 -4.8268 -0.5718 O.3 1 noname -0.2778 13 C8 16.3707 -7.0888 -0.0989 C.2 1 noname -0.0351 14 O4 13.6887 -4.0398 -1.0949 O.2 1 noname -0.2878 15 C9 11.8257 -5.2418 -1.0239 C.2 1 noname 0.0530 16 C10 11.0267 -5.2457 0.1390 C.2 1 noname 0.0603 17 C11 11.2047 -5.3248 -2.2879 C.2 1 noname 0.0603 18 O5 11.5866 -5.1767 1.3691 O.3 1 noname -0.2755 19 C12 9.6296 -5.3587 0.0341 C.2 1 noname 0.0193 20 O6 11.9396 -5.3327 -3.4248 O.3 1 noname -0.2755 21 C13 9.8066 -5.4347 -2.3818 C.2 1 noname 0.0193 22 C14 8.9995 -5.4646 -1.2238 C.2 1 noname 0.0280 23 C15 7.6275 -5.6315 -1.3097 C.2 1 noname 0.0951 24 O7 7.0464 -5.5544 -2.3836 O.2 1 noname -0.2572 25 O8 6.9404 -5.9545 -0.2137 O.3 1 noname -0.2035 26 C16 5.6074 -6.4604 -0.2996 C.3 1 noname 0.0834 27 C17 5.1654 -7.0433 1.0494 C.3 1 noname 0.0413 28 C18 4.5824 -5.3574 -0.5975 C.3 1 noname -0.0245 29 N2 5.6453 -8.3643 1.2704 N.3 1 noname -0.0742 30 C19 3.6393 -7.0203 0.9404 C.3 1 noname -0.0347 31 C20 3.3253 -5.7093 0.2114 C.3 1 noname -0.0492 32 C21 6.9413 -8.6552 1.5455 C.2 1 noname 0.0093 33 O9 7.7562 -7.7111 1.6676 O.2 1 noname -0.2963 34 C22 7.3812 -9.9921 1.6956 C.2 1 noname -0.0244 35 C23 6.5671 -11.0800 1.3046 C.2 1 noname -0.0079 36 C24 8.6661 -10.2711 2.2176 C.2 1 noname -0.0079 37 C25 7.0241 -12.4030 1.4287 C.2 1 noname -0.0175 38 C26 9.1251 -11.5930 2.3386 C.2 1 noname -0.0175 39 C27 8.3050 -12.6609 1.9437 C.2 1 noname 0.0141 40 O10 8.7430 -13.9349 2.0497 O.3 1 noname -0.2838 41 H1 11.6969 -7.3549 -0.9150 H 1 noname 0.1502 42 H2 9.4849 -10.3299 -0.7450 H 1 noname 0.0440 43 H3 9.5499 -8.6389 -0.1890 H 1 noname 0.0440 44 H4 9.9058 -9.0319 -1.8870 H 1 noname 0.0440 45 H5 14.2287 -9.6328 0.0170 H 1 noname 0.0639 46 H6 16.5517 -9.1427 0.3220 H 1 noname 0.0624 47 H7 16.9926 -4.7837 -0.4208 H 1 noname 0.2182 48 H8 17.3636 -6.8868 0.0261 H 1 noname 0.0650 49 H9 10.9505 -5.2006 2.1142 H 1 noname 0.2182 50 H10 9.0716 -5.3806 0.8891 H 1 noname 0.0658 51 H11 11.4166 -5.3817 -4.2528 H 1 noname 0.2182 52 H12 9.3755 -5.5107 -3.3048 H 1 noname 0.0658 53 H13 5.5394 -7.2384 -1.0635 H 1 noname 0.0626 54 H14 5.4723 -6.3803 1.8624 H 1 noname 0.0496 55 H15 4.9683 -4.3903 -0.2715 H 1 noname 0.0294 56 H16 4.3613 -5.3233 -1.6654 H 1 noname 0.0294 57 H17 5.0103 -9.0932 1.2255 H 1 noname 0.1317 58 H18 3.2943 -7.8632 0.3385 H 1 noname 0.0283 59 H19 3.1723 -7.0462 1.9254 H 1 noname 0.0283 60 H20 3.1272 -4.9222 0.9405 H 1 noname 0.0268 61 H21 2.4613 -5.8323 -0.4424 H 1 noname 0.0268 62 H22 5.6361 -10.9200 0.9177 H 1 noname 0.0631 63 H23 9.2841 -9.5090 2.5036 H 1 noname 0.0631 64 H24 6.4250 -13.1779 1.1397 H 1 noname 0.0650 65 H25 10.0590 -11.7730 2.7077 H 1 noname 0.0650 66 H26 9.6509 -14.0258 2.4077 H 1 noname 0.2181 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 41 1 7 5 42 1 8 5 43 1 9 5 44 1 10 6 7 2 11 6 8 1 12 7 9 1 13 7 10 1 14 8 11 2 15 8 45 1 16 9 12 1 17 9 13 2 18 10 14 2 19 10 15 1 20 11 13 1 21 11 46 1 22 12 47 1 23 13 48 1 24 15 16 2 25 15 17 1 26 16 18 1 27 16 19 1 28 17 20 1 29 17 21 2 30 18 49 1 31 19 22 2 32 19 50 1 33 20 51 1 34 21 22 1 35 21 52 1 36 22 23 1 37 23 24 2 38 23 25 1 39 25 26 1 40 26 27 1 41 26 28 1 42 26 53 1 43 27 29 1 44 27 30 1 45 27 54 1 46 28 31 1 47 28 55 1 48 28 56 1 49 29 32 1 50 29 57 1 51 30 31 1 52 30 58 1 53 30 59 1 54 31 60 1 55 31 61 1 56 32 33 2 57 32 34 1 58 34 35 2 59 34 36 1 60 35 37 1 61 35 62 1 62 36 38 2 63 36 63 1 64 37 39 2 65 37 64 1 66 38 39 1 67 38 65 1 68 39 40 1 69 40 66 1 @SUBSTRUCTURE 1 noname 1