@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447632 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.6611 -15.2713 6.8480 S 1 noname -0.0952 2 O1 6.6291 -14.5543 5.8721 O.2 1 noname -0.1950 3 O2 7.4870 -16.7593 7.3831 O.2 1 noname -0.1950 4 N1 9.1180 -15.2903 6.0051 N.3 1 noname 0.0958 5 C1 8.0030 -14.2123 8.1811 C.2 1 noname 0.0194 6 C2 9.2860 -15.8992 4.8111 C.2 1 noname 0.0433 7 C3 8.4120 -14.7353 9.4221 C.2 1 noname 0.0129 8 C4 7.8880 -12.8183 8.0191 C.2 1 noname 0.0129 9 C5 10.5099 -15.7472 4.1352 C.2 1 noname 0.0743 10 C6 8.2809 -16.6842 4.2132 C.2 1 noname 0.0050 11 C7 8.6960 -13.8722 10.4951 C.2 1 noname -0.0361 12 C8 8.1720 -11.9543 9.0901 C.2 1 noname -0.0361 13 O3 11.4948 -14.9952 4.7032 O.3 1 noname -0.2392 14 N2 10.6869 -16.3482 2.9303 N.2 1 noname -0.2206 15 C9 8.4879 -17.2971 2.9603 C.2 1 noname -0.0147 16 C10 8.5759 -12.4812 10.3292 C.2 1 noname -0.0298 17 C11 12.7498 -14.8431 4.0373 C.3 1 noname 0.0441 18 C12 9.7328 -17.1031 2.3313 C.2 1 noname 0.0113 19 C13 7.4749 -18.0771 2.3493 C.2 1 noname 0.0473 20 C14 7.6558 -19.4480 2.0454 C.2 1 noname 0.1038 21 C15 6.2519 -17.4880 2.0164 C.2 1 noname 0.0052 22 O4 8.7498 -19.9759 2.3554 O.2 1 noname -0.2739 23 N3 6.6668 -20.1960 1.4214 N.3 1 noname -0.1243 24 C16 5.2138 -18.2220 1.3974 C.2 1 noname -0.0302 25 C17 5.4357 -19.6019 1.1025 C.2 1 noname 0.0014 26 C18 6.9757 -21.5879 1.1265 C.3 1 noname 0.0225 27 C19 3.9698 -17.6219 1.0665 C.2 1 noname 0.0111 28 C20 4.3717 -20.3159 0.4965 C.2 1 noname -0.0224 29 C21 8.2386 -21.8028 0.2616 C.3 1 noname -0.0366 30 C22 7.1607 -22.4538 2.3885 C.3 1 noname -0.0366 31 N4 3.0098 -18.3729 0.4785 N.2 1 noname -0.2780 32 C23 3.5828 -16.2189 1.3005 C.3 1 noname 0.0360 33 C24 3.1657 -19.6779 0.1866 C.2 1 noname 0.0258 34 C25 9.1346 -22.7678 1.0476 C.3 1 noname -0.0517 35 C26 8.1816 -23.5168 1.9795 C.3 1 noname -0.0517 36 N5 2.1597 -20.3458 -0.3943 N.3 1 noname -0.1187 37 H1 9.8740 -14.8182 6.3861 H 1 noname 0.1507 38 H2 8.5040 -15.7442 9.5451 H 1 noname 0.0639 39 H3 7.5970 -12.4333 7.1192 H 1 noname 0.0639 40 H4 7.3889 -16.8101 4.6942 H 1 noname 0.0648 41 H5 8.9899 -14.2552 11.3941 H 1 noname 0.0623 42 H6 8.0859 -10.9453 8.9682 H 1 noname 0.0623 43 H7 8.7819 -11.8552 11.1072 H 1 noname 0.0622 44 H8 13.3977 -14.2101 4.6433 H 1 noname 0.0535 45 H9 13.2267 -15.8161 3.9063 H 1 noname 0.0535 46 H10 12.6057 -14.3731 3.0634 H 1 noname 0.0535 47 H11 9.9298 -17.5271 1.4234 H 1 noname 0.0846 48 H12 6.1218 -16.5010 2.2334 H 1 noname 0.0638 49 H13 6.1937 -22.0848 0.5655 H 1 noname 0.0476 50 H14 4.4436 -21.3018 0.2726 H 1 noname 0.0673 51 H15 7.9556 -22.2658 -0.6843 H 1 noname 0.0283 52 H16 8.7686 -20.8728 0.0546 H 1 noname 0.0283 53 H17 6.2186 -22.9148 2.6865 H 1 noname 0.0283 54 H18 7.5596 -21.8748 3.2205 H 1 noname 0.0283 55 H19 2.6977 -16.1999 1.9375 H 1 noname 0.0296 56 H20 3.3337 -15.7578 0.3436 H 1 noname 0.0296 57 H21 4.3587 -15.6249 1.7746 H 1 noname 0.0296 58 H22 9.8545 -22.2007 1.6396 H 1 noname 0.0267 59 H23 9.6585 -23.4547 0.3826 H 1 noname 0.0267 60 H24 8.7055 -23.9187 2.8466 H 1 noname 0.0267 61 H25 7.6826 -24.3177 1.4336 H 1 noname 0.0267 62 H26 2.2566 -21.2868 -0.6082 H 1 noname 0.1257 63 H27 1.3337 -19.8828 -0.6032 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 37 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 38 1 13 8 12 2 14 8 39 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 40 1 19 11 16 2 20 11 41 1 21 12 16 1 22 12 42 1 23 13 17 1 24 14 18 2 25 15 19 1 26 15 18 1 27 16 43 1 28 17 44 1 29 17 45 1 30 17 46 1 31 18 47 1 32 19 20 1 33 19 21 2 34 20 22 2 35 20 23 1 36 21 24 1 37 21 48 1 38 23 25 1 39 23 26 1 40 24 27 1 41 24 25 2 42 25 28 1 43 26 29 1 44 26 30 1 45 26 49 1 46 27 31 2 47 27 32 1 48 28 33 2 49 28 50 1 50 29 34 1 51 29 51 1 52 29 52 1 53 30 35 1 54 30 53 1 55 30 54 1 56 31 33 1 57 32 55 1 58 32 56 1 59 32 57 1 60 33 36 1 61 34 35 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1