@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444387 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 7.2974 -3.7309 2.6887 O.2 1 noname -0.2702 2 C1 6.2034 -3.1668 2.4647 C.2 1 noname 0.1224 3 N1 5.5023 -3.6098 1.3848 N.3 1 noname -0.1332 4 C2 5.6973 -2.1127 3.2818 C.2 1 noname 0.1108 5 C3 4.3002 -3.0837 1.0238 C.2 1 noname -0.0119 6 C4 6.3913 -1.6117 4.4169 C.2 1 noname 0.1222 7 C5 4.4523 -1.5667 2.9148 C.2 1 noname 0.0278 8 C6 3.7362 -2.0377 1.7879 C.2 1 noname -0.0215 9 C7 3.6202 -3.5747 -0.1031 C.2 1 noname 0.0057 10 O2 5.8862 -0.6746 5.0809 O.2 1 noname -0.2702 11 N2 7.6053 -2.1107 4.7859 N.3 1 noname -0.1343 12 C8 2.4941 -1.4906 1.4089 C.2 1 noname -0.0015 13 C9 2.3751 -3.0377 -0.4711 C.2 1 noname 0.0349 14 C10 8.3753 -1.6956 5.8270 C.2 1 noname -0.0108 15 C11 1.8080 -1.9816 0.2759 C.2 1 noname 0.0281 16 O3 1.7701 -3.5576 -1.5751 O.3 1 noname -0.2663 17 C12 9.7633 -1.5406 5.6160 C.2 1 noname -0.0084 18 C13 7.8392 -1.4746 7.1141 C.2 1 noname 0.0165 19 O4 0.6149 -1.4675 -0.1489 O.3 1 noname -0.2674 20 C14 0.4890 -4.1806 -1.4540 C.3 1 noname 0.0424 21 C15 10.5862 -1.1395 6.6861 C.2 1 noname -0.0419 22 C16 10.3492 -1.7905 4.2870 C.3 1 noname 0.0094 23 C17 8.6572 -1.0745 8.1941 C.2 1 noname -0.0071 24 C18 -0.0610 -0.4045 0.5270 C.3 1 noname 0.0424 25 C19 10.0392 -0.9064 7.9572 C.2 1 noname -0.0079 26 C20 8.1141 -0.8635 9.4522 C.2 1 noname 0.0858 27 O5 8.7871 -0.3644 10.3453 O.2 1 noname -0.2586 28 O6 6.8500 -1.2155 9.7062 O.3 1 noname -0.2100 29 C21 6.2970 -1.0224 11.0093 C.3 1 noname 0.0457 30 H1 5.8773 -4.3288 0.8538 H 1 noname 0.1374 31 H2 4.0502 -0.8076 3.4699 H 1 noname 0.0639 32 H3 4.0291 -4.3287 -0.6570 H 1 noname 0.0668 33 H4 7.9902 -2.7926 4.2169 H 1 noname 0.1374 34 H5 2.0901 -0.7296 1.9550 H 1 noname 0.0658 35 H6 6.8391 -1.6115 7.2651 H 1 noname 0.0647 36 H7 -0.2730 -3.4565 -1.1670 H 1 noname 0.0535 37 H8 0.5269 -4.9806 -0.7130 H 1 noname 0.0535 38 H9 0.2159 -4.6086 -2.4190 H 1 noname 0.0535 39 H10 11.5892 -1.0195 6.5431 H 1 noname 0.0626 40 H11 11.4262 -1.6155 4.2860 H 1 noname 0.0280 41 H12 10.1652 -2.8256 3.9951 H 1 noname 0.0280 42 H13 9.8892 -1.1275 3.5530 H 1 noname 0.0280 43 H14 0.5588 0.4935 0.5371 H 1 noname 0.0535 44 H15 -0.3001 -0.6984 1.5501 H 1 noname 0.0535 45 H16 -0.9881 -0.1854 -0.0028 H 1 noname 0.0535 46 H17 10.6582 -0.6184 8.7172 H 1 noname 0.0631 47 H18 5.2669 -1.3794 11.0163 H 1 noname 0.0536 48 H19 6.8739 -1.5824 11.7464 H 1 noname 0.0536 49 H20 6.3089 0.0376 11.2663 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 9 1 10 6 10 2 11 6 11 1 12 7 8 1 13 7 31 1 14 8 12 1 15 9 13 2 16 9 32 1 17 11 14 1 18 11 33 1 19 12 15 2 20 12 34 1 21 13 16 1 22 13 15 1 23 14 17 2 24 14 18 1 25 15 19 1 26 16 20 1 27 17 21 1 28 17 22 1 29 18 23 2 30 18 35 1 31 19 24 1 32 20 36 1 33 20 37 1 34 20 38 1 35 21 25 2 36 21 39 1 37 22 40 1 38 22 41 1 39 22 42 1 40 23 26 1 41 23 25 1 42 24 43 1 43 24 44 1 44 24 45 1 45 25 46 1 46 26 27 2 47 26 28 1 48 28 29 1 49 29 47 1 50 29 48 1 51 29 49 1 @SUBSTRUCTURE 1 noname 1