@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440155 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 4.7049 -23.1246 0.6324 S.3 1 noname -0.1940 2 C1 5.3219 -24.7017 0.2565 C.2 1 noname 0.0705 3 C2 6.2720 -22.4965 0.2544 C.2 1 noname 0.0486 4 N1 6.6119 -24.7106 -0.1234 N.2 1 noname -0.2164 5 C3 4.5308 -25.8647 0.3495 C.2 1 noname -0.0265 6 C4 7.1660 -23.4905 -0.1354 C.2 1 noname 0.0337 7 C5 6.5739 -21.0623 0.3665 C.3 1 noname 0.0400 8 C6 5.0538 -27.1347 0.0236 C.2 1 noname 0.0139 9 C7 3.1897 -25.7786 0.7756 C.2 1 noname -0.0261 10 C8 8.5641 -23.2665 -0.5164 C.3 1 noname 0.0447 11 C9 5.7058 -20.2402 -0.5974 C.3 1 noname -0.0604 12 C10 4.2587 -28.2908 0.1146 C.2 1 noname 0.0363 13 C11 2.3966 -26.9326 0.8837 C.2 1 noname -0.0112 14 S2 8.6420 -22.2393 -1.9974 S.3 1 noname -0.0320 15 O1 4.8347 -29.4818 -0.2093 O.3 1 noname -0.2622 16 C12 2.9236 -28.1997 0.5617 C.2 1 noname 0.0402 17 C13 10.3391 -22.0233 -2.2724 C.2 1 noname 0.0777 18 C14 4.3196 -30.2378 -1.3093 C.3 1 noname 0.0819 19 O2 2.2035 -29.3567 0.6757 O.3 1 noname -0.2657 20 N2 10.7561 -21.2782 -3.3235 N.2 1 noname -0.2615 21 N3 11.2601 -22.5853 -1.4523 N.2 1 noname -0.2615 22 C15 5.1986 -31.4778 -1.5073 C.3 1 noname 0.1133 23 C16 0.8553 -29.3897 1.1518 C.3 1 noname 0.0424 24 C17 12.0711 -21.0811 -3.5745 C.2 1 noname 0.0379 25 C18 12.5871 -22.4192 -1.6593 C.2 1 noname 0.0379 26 F1 4.7365 -32.2219 -2.5643 F 1 noname -0.2483 27 N4 12.4291 -20.3350 -4.6275 N.3 1 noname -0.1151 28 C19 13.0421 -21.6521 -2.7403 C.2 1 noname -0.0235 29 N5 13.4551 -22.9972 -0.8192 N.3 1 noname -0.1151 30 H1 6.3689 -20.7422 1.3887 H 1 noname 0.0322 31 H2 7.6239 -20.8653 0.1466 H 1 noname 0.0322 32 H3 6.0228 -27.2277 -0.2883 H 1 noname 0.0658 33 H4 2.7776 -24.8755 1.0187 H 1 noname 0.0630 34 H5 9.0451 -24.2225 -0.7244 H 1 noname 0.0451 35 H6 9.0920 -22.7734 0.3006 H 1 noname 0.0451 36 H7 5.9478 -19.1831 -0.4834 H 1 noname 0.0234 37 H8 5.9038 -20.5402 -1.6274 H 1 noname 0.0234 38 H9 4.6487 -20.3882 -0.3724 H 1 noname 0.0234 39 H10 1.4324 -26.8426 1.2048 H 1 noname 0.0651 40 H11 3.2955 -30.5588 -1.1132 H 1 noname 0.0599 41 H12 4.3416 -29.6347 -2.2193 H 1 noname 0.0599 42 H13 6.2246 -31.1678 -1.7082 H 1 noname 0.0648 43 H14 5.1765 -32.0859 -0.6032 H 1 noname 0.0648 44 H15 0.5083 -30.4227 1.1539 H 1 noname 0.0535 45 H16 0.8043 -28.9986 2.1699 H 1 noname 0.0535 46 H17 0.2093 -28.8006 0.4988 H 1 noname 0.0535 47 H18 13.3661 -20.1829 -4.8224 H 1 noname 0.1257 48 H19 11.7450 -19.9459 -5.1945 H 1 noname 0.1257 49 H20 14.0392 -21.5160 -2.9133 H 1 noname 0.0689 50 H21 13.1260 -23.5262 -0.0761 H 1 noname 0.1257 51 H22 14.4102 -22.8881 -0.9521 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 30 1 13 7 31 1 14 8 12 1 15 8 32 1 16 9 13 2 17 9 33 1 18 10 14 1 19 10 34 1 20 10 35 1 21 11 36 1 22 11 37 1 23 11 38 1 24 12 15 1 25 12 16 2 26 13 16 1 27 13 39 1 28 14 17 1 29 15 18 1 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 18 40 1 35 18 41 1 36 19 23 1 37 20 24 1 38 21 25 2 39 22 26 1 40 22 42 1 41 22 43 1 42 23 44 1 43 23 45 1 44 23 46 1 45 24 27 1 46 24 28 2 47 25 29 1 48 25 28 1 49 27 47 1 50 27 48 1 51 28 49 1 52 29 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1