@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3228 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 7.9810 -5.6083 -0.2624 O.2 1 noname -0.2571 2 C1 7.6619 -4.9383 0.7116 C.2 1 noname 0.0953 3 O2 6.3899 -4.5503 0.8436 O.3 1 noname -0.2025 4 C2 8.6049 -4.5773 1.6586 C.2 1 noname 0.0278 5 C3 5.3528 -5.2633 0.1617 C.3 1 noname 0.0970 6 C4 9.8998 -5.1412 1.6486 C.2 1 noname 0.0192 7 C5 8.2928 -3.6432 2.6697 C.2 1 noname 0.0192 8 C6 5.1128 -6.6392 0.7917 C.3 1 noname 0.0550 9 C7 3.9978 -4.5542 0.3048 C.3 1 noname 0.0239 10 C8 10.8527 -4.7872 2.6187 C.2 1 noname 0.0601 11 C9 9.2408 -3.2842 3.6437 C.2 1 noname 0.0601 12 N1 5.8697 -7.6602 0.1518 N.3 1 noname -0.0732 13 C10 3.6108 -6.8312 0.5928 C.3 1 noname 0.0138 14 N2 3.0418 -5.5122 0.8808 N.3 1 noname -0.3123 15 O3 12.0757 -5.3661 2.5737 O.3 1 noname -0.2755 16 C11 10.5307 -3.8581 3.6307 C.2 1 noname 0.0530 17 O4 8.8937 -2.3781 4.5867 O.3 1 noname -0.2755 18 C12 6.8177 -8.4031 0.7738 C.2 1 noname 0.0096 19 C13 11.4726 -3.5211 4.5858 C.2 1 noname 0.0951 20 O5 7.0526 -8.1971 1.9868 O.2 1 noname -0.2963 21 C14 7.5616 -9.3720 0.0629 C.2 1 noname -0.0244 22 O6 12.5316 -3.0310 4.2178 O.2 1 noname -0.2884 23 C15 11.2766 -3.7270 5.9428 C.2 1 noname 0.0207 24 C16 7.0696 -9.9350 -1.1360 C.2 1 noname -0.0079 25 C17 8.8226 -9.7990 0.5389 C.2 1 noname -0.0079 26 C18 11.1345 -5.0520 6.4169 C.2 1 noname 0.0410 27 C19 11.2345 -2.6490 6.8698 C.2 1 noname -0.0012 28 C20 7.8175 -10.8939 -1.8409 C.2 1 noname -0.0175 29 C21 9.5715 -10.7579 -0.1649 C.2 1 noname -0.0175 30 O7 11.1825 -6.1049 5.5669 O.3 1 noname -0.2780 31 C22 10.9485 -5.3080 7.7839 C.2 1 noname -0.0151 32 C23 11.0465 -2.9210 8.2569 C.2 1 noname -0.0406 33 C24 11.3635 -1.2990 6.4639 C.2 1 noname -0.0360 34 C25 9.0695 -11.3059 -1.3559 C.2 1 noname 0.0141 35 C26 10.9054 -4.2499 8.7010 C.2 1 noname -0.0207 36 C27 11.0014 -1.8649 9.1899 C.2 1 noname -0.0489 37 C28 11.3184 -0.2529 7.3999 C.2 1 noname -0.0553 38 O8 9.7844 -12.2258 -2.0398 O.3 1 noname -0.2838 39 C29 11.1384 -0.5359 8.7620 C.2 1 noname -0.0570 40 H1 5.5838 -5.3622 -0.9012 H 1 noname 0.0640 41 H2 10.1518 -5.8232 0.9317 H 1 noname 0.0658 42 H3 7.3648 -3.2172 2.7017 H 1 noname 0.0658 43 H4 5.3158 -6.5791 1.8628 H 1 noname 0.0510 44 H5 4.0828 -3.6842 0.9568 H 1 noname 0.0455 45 H6 3.6468 -4.2372 -0.6781 H 1 noname 0.0455 46 H7 5.7217 -7.8101 -0.7941 H 1 noname 0.1318 47 H8 3.2187 -7.5831 1.2769 H 1 noname 0.0445 48 H9 3.3937 -7.1101 -0.4400 H 1 noname 0.0445 49 H10 3.1097 -5.3991 1.8948 H 1 noname 0.1223 50 H11 12.2006 -6.0041 1.8418 H 1 noname 0.2182 51 H12 7.9787 -2.0371 4.5118 H 1 noname 0.2182 52 H13 6.1596 -9.6550 -1.5060 H 1 noname 0.0631 53 H14 9.2065 -9.4100 1.4019 H 1 noname 0.0631 54 H15 7.4495 -11.2919 -2.7049 H 1 noname 0.0650 55 H16 10.4804 -11.0539 0.1920 H 1 noname 0.0650 56 H17 11.0834 -6.9819 5.9920 H 1 noname 0.2182 57 H18 10.8464 -6.2679 8.1140 H 1 noname 0.0650 58 H19 11.4905 -1.0619 5.4799 H 1 noname 0.0629 59 H20 10.7704 -4.4559 9.6920 H 1 noname 0.0630 60 H21 10.8694 -2.0549 10.1849 H 1 noname 0.0629 61 H22 11.4154 0.7130 7.0890 H 1 noname 0.0622 62 H23 10.6484 -12.4538 -1.6378 H 1 noname 0.2181 63 H24 11.1064 0.2251 9.4410 H 1 noname 0.0622 @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 1 48 27 33 2 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 2 57 32 35 1 58 33 37 1 59 33 58 1 60 34 38 1 61 35 59 1 62 36 39 1 63 36 60 1 64 37 39 2 65 37 61 1 66 38 62 1 67 39 63 1 @SUBSTRUCTURE 1 noname 1