@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4113 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 8.2957 -4.4949 0.3520 O.2 1 noname -0.2711 2 C1 9.3497 -5.0549 -0.0199 C.2 1 noname 0.0825 3 N1 9.5187 -6.4289 0.0671 N.3 1 noname -0.1849 4 C2 10.2997 -4.1488 -0.5249 C.2 1 noname -0.0157 5 C3 8.5376 -7.3570 0.3101 C.2 1 noname 0.0189 6 C4 10.6957 -7.1199 -0.0548 C.2 1 noname -0.0198 7 C5 10.6057 -4.1388 -1.8999 C.2 1 noname -0.0106 8 C6 10.9437 -3.2317 0.3281 C.2 1 noname -0.0106 9 C7 7.1304 -7.2619 0.4832 C.2 1 noname 0.0476 10 C8 9.1105 -8.6360 0.3452 C.2 1 noname -0.0131 11 C9 10.4616 -8.4880 0.1092 C.2 1 noname -0.0130 12 C10 12.0307 -6.6978 -0.2648 C.2 1 noname 0.0094 13 C11 11.5627 -3.2427 -2.4029 C.2 1 noname -0.0456 14 C12 11.8987 -2.3376 -0.1838 C.2 1 noname -0.0456 15 O2 6.4433 -6.1038 0.4042 O.3 1 noname -0.2681 16 C13 6.3683 -8.4260 0.7202 C.2 1 noname 0.0443 17 C14 8.3694 -9.8061 0.5772 C.2 1 noname -0.0379 18 C15 11.4807 -9.4540 0.0392 C.2 1 noname 0.0010 19 C16 13.0708 -7.6448 -0.3407 C.2 1 noname 0.0360 20 C17 12.2327 -2.3285 -1.5588 C.2 1 noname -0.0305 21 O3 5.0282 -8.3289 0.8893 O.3 1 noname -0.2730 22 C18 6.9843 -9.6900 0.7723 C.2 1 noname -0.0136 23 C19 12.7967 -9.0199 -0.1947 C.2 1 noname 0.0318 24 O4 14.3388 -7.2298 -0.5497 O.3 1 noname -0.2744 25 C20 13.2567 -1.4015 -2.1368 C.3 1 noname 0.0188 26 O5 13.8047 -9.9189 -0.2716 O.3 1 noname -0.2752 27 C21 13.9087 -0.4533 -1.1017 C.3 1 noname -0.0561 28 C22 12.6196 -0.5013 -3.2198 C.3 1 noname -0.0561 29 C23 14.4067 -2.2095 -2.7798 C.3 1 noname -0.0561 30 H1 10.1436 -4.7888 -2.5379 H 1 noname 0.0630 31 H2 10.7266 -3.2147 1.3262 H 1 noname 0.0630 32 H3 12.2737 -5.7158 -0.3517 H 1 noname 0.0671 33 H4 11.7746 -3.2616 -3.4009 H 1 noname 0.0625 34 H5 12.3507 -1.6915 0.4622 H 1 noname 0.0625 35 H6 5.4772 -6.2038 0.5433 H 1 noname 0.2183 36 H7 8.8204 -10.7221 0.6023 H 1 noname 0.0630 37 H8 11.2736 -10.4460 0.1593 H 1 noname 0.0658 38 H9 4.5731 -9.1839 1.0453 H 1 noname 0.2183 39 H10 6.4232 -10.5250 0.9423 H 1 noname 0.0651 40 H11 14.9918 -7.9618 -0.5837 H 1 noname 0.2183 41 H12 13.5277 -10.8520 -0.1586 H 1 noname 0.2183 42 H13 14.6407 0.1876 -1.5947 H 1 noname 0.0239 43 H14 13.1506 0.1816 -0.6386 H 1 noname 0.0239 44 H15 14.4196 -1.0293 -0.3286 H 1 noname 0.0239 45 H16 13.3646 0.1937 -3.6098 H 1 noname 0.0239 46 H17 12.2435 -1.1013 -4.0498 H 1 noname 0.0239 47 H18 11.7945 0.0716 -2.7927 H 1 noname 0.0239 48 H19 15.1657 -1.5284 -3.1678 H 1 noname 0.0239 49 H20 14.8687 -2.8605 -2.0357 H 1 noname 0.0239 50 H21 14.0377 -2.8195 -3.6058 H 1 noname 0.0239 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 7 30 1 14 8 14 2 15 8 31 1 16 9 15 1 17 9 16 1 18 10 17 2 19 10 11 1 20 11 18 1 21 12 19 2 22 12 32 1 23 13 20 2 24 13 33 1 25 14 20 1 26 14 34 1 27 15 35 1 28 16 21 1 29 16 22 2 30 17 22 1 31 17 36 1 32 18 23 2 33 18 37 1 34 19 24 1 35 19 23 1 36 20 25 1 37 21 38 1 38 22 39 1 39 23 26 1 40 24 40 1 41 25 27 1 42 25 28 1 43 25 29 1 44 26 41 1 45 27 42 1 46 27 43 1 47 27 44 1 48 28 45 1 49 28 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1