@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442681 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 22.2847 -27.7772 -4.8834 O.3 1 noname -0.3714 2 C1 21.9276 -28.7372 -3.9904 C.2 1 noname 0.0516 3 C2 21.2606 -26.9012 -5.0084 C.2 1 noname 0.0284 4 C3 22.7576 -29.8221 -3.6103 C.2 1 noname -0.0193 5 C4 20.6366 -28.4491 -3.5433 C.2 1 noname 0.0021 6 C5 20.2186 -27.2951 -4.1843 C.2 1 noname -0.0010 7 C6 22.3366 -30.7971 -2.6773 C.2 1 noname -0.0049 8 C7 24.0455 -29.9460 -4.1703 C.2 1 noname -0.0186 9 C8 23.1635 -31.8790 -2.2892 C.2 1 noname -0.0259 10 C9 24.8835 -31.0110 -3.8082 C.2 1 noname -0.0444 11 C10 22.7285 -32.8490 -1.3392 C.2 1 noname 0.0582 12 C11 24.4465 -31.9660 -2.8772 C.2 1 noname -0.0235 13 C12 21.5834 -32.8629 -0.5451 C.2 1 noname 0.0148 14 C13 23.3654 -34.0359 -0.9682 C.2 1 noname 0.0437 15 N1 20.5664 -31.9759 -0.4421 N.2 1 noname -0.2395 16 N2 21.5904 -33.9799 0.2078 N.3 1 noname -0.0881 17 N3 22.6464 -34.6869 -0.0351 N.2 1 noname -0.3036 18 C14 19.5384 -32.1998 0.4168 C.2 1 noname 0.0624 19 C15 20.5964 -34.2638 1.0848 C.2 1 noname -0.0462 20 N4 18.5273 -31.3108 0.5098 N.3 1 noname -0.1010 21 C16 19.5263 -33.3618 1.2118 C.2 1 noname -0.0224 22 C17 18.4803 -30.1238 -0.2690 C.3 1 noname 0.0137 23 C18 17.2123 -29.3278 0.0619 C.3 1 noname 0.0054 24 N5 17.1682 -28.1107 -0.7510 N.3 1 noname -0.3291 25 H1 21.2566 -26.0801 -5.6143 H 1 noname 0.0900 26 H2 20.0896 -28.9831 -2.8683 H 1 noname 0.0651 27 H3 19.3196 -26.8261 -4.0703 H 1 noname 0.0644 28 H4 21.4035 -30.7150 -2.2792 H 1 noname 0.0636 29 H5 24.3855 -29.2610 -4.8472 H 1 noname 0.0629 30 H6 25.8144 -31.0900 -4.2192 H 1 noname 0.0623 31 H7 25.0824 -32.7249 -2.6322 H 1 noname 0.0629 32 H8 24.2494 -34.3759 -1.3461 H 1 noname 0.0864 33 H9 20.6253 -35.1158 1.6448 H 1 noname 0.0815 34 H10 17.8033 -31.4908 1.1298 H 1 noname 0.1296 35 H11 18.7633 -33.5478 1.8629 H 1 noname 0.0670 36 H12 18.4743 -30.3787 -1.3300 H 1 noname 0.0445 37 H13 19.3562 -29.5077 -0.0540 H 1 noname 0.0445 38 H14 16.3323 -29.9347 -0.1530 H 1 noname 0.0438 39 H15 17.2152 -29.0547 1.1179 H 1 noname 0.0438 40 H16 16.3312 -27.5967 -0.4689 H 1 noname 0.1184 41 H17 17.9722 -27.5417 -0.4769 H 1 noname 0.1184 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 25 1 7 4 7 2 8 4 8 1 9 5 6 1 10 5 26 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 10 2 15 8 29 1 16 9 11 1 17 9 12 2 18 10 12 1 19 10 30 1 20 11 13 2 21 11 14 1 22 12 31 1 23 13 15 1 24 13 16 1 25 14 17 2 26 14 32 1 27 15 18 2 28 16 19 1 29 16 17 1 30 18 20 1 31 18 21 1 32 19 21 2 33 19 33 1 34 20 22 1 35 20 34 1 36 21 35 1 37 22 23 1 38 22 36 1 39 22 37 1 40 23 24 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1