@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439333 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 16.5253 -11.2024 1.2306 O.3 1 noname -0.2605 2 C1 17.6843 -10.6494 0.7806 C.2 1 noname 0.0605 3 C2 16.4993 -12.5084 1.8087 C.3 1 noname 0.0557 4 C3 18.5532 -11.2823 -0.1362 C.2 1 noname 0.0457 5 C4 17.9772 -9.3503 1.2317 C.2 1 noname 0.0381 6 C5 16.6392 -13.6083 0.7507 C.3 1 noname -0.0049 7 O2 18.3222 -12.5143 -0.6662 O.3 1 noname -0.2630 8 C6 19.7012 -10.6073 -0.5902 C.2 1 noname 0.0267 9 C7 19.1332 -8.6833 0.7927 C.2 1 noname 0.0464 10 C8 18.0562 -13.6443 0.1667 C.3 1 noname 0.0557 11 C9 20.0082 -9.3102 -0.1271 C.2 1 noname -0.0126 12 N1 19.3991 -7.4392 1.2537 N.2 1 noname -0.2518 13 C10 21.1481 -8.5812 -0.5330 C.2 1 noname 0.0375 14 C11 20.4991 -6.7612 0.8578 C.2 1 noname 0.0408 15 N2 21.3501 -7.3391 -0.0200 N.2 1 noname -0.2422 16 N3 22.0361 -9.1261 -1.4120 N.3 1 noname 0.0043 17 C12 23.1750 -8.5521 -1.8830 C.2 1 noname -0.0271 18 C13 23.2470 -7.2061 -2.3039 C.2 1 noname -0.0443 19 C14 24.3150 -9.3651 -2.0019 C.2 1 noname -0.0568 20 C15 24.4459 -6.6460 -2.8079 C.2 1 noname -0.0420 21 C16 25.5130 -8.8370 -2.5049 C.2 1 noname -0.0586 22 C17 24.5119 -5.2760 -3.2079 C.2 1 noname -0.0408 23 C18 25.5769 -7.4910 -2.8998 C.2 1 noname -0.0691 24 C19 25.3278 -4.8639 -4.2908 C.2 1 noname -0.0474 25 C20 23.7679 -4.2789 -2.5298 C.2 1 noname -0.0474 26 C21 25.3988 -3.5159 -4.6788 C.2 1 noname -0.0575 27 C22 23.8368 -2.9288 -2.9158 C.2 1 noname -0.0575 28 C23 24.6527 -2.5469 -3.9918 C.2 1 noname -0.0604 29 H1 15.5332 -12.6343 2.2987 H 1 noname 0.0572 30 H2 17.2822 -12.6093 2.5627 H 1 noname 0.0572 31 H3 17.3441 -8.8893 1.8867 H 1 noname 0.0674 32 H4 15.9171 -13.4403 -0.0491 H 1 noname 0.0314 33 H5 16.4312 -14.5703 1.2198 H 1 noname 0.0314 34 H6 20.3122 -11.0732 -1.2611 H 1 noname 0.0659 35 H7 18.1411 -14.5382 -0.4511 H 1 noname 0.0572 36 H8 18.7921 -13.7102 0.9698 H 1 noname 0.0572 37 H9 20.6861 -5.8251 1.2178 H 1 noname 0.1062 38 H10 21.8641 -10.0361 -1.6969 H 1 noname 0.1357 39 H11 22.4029 -6.6330 -2.2509 H 1 noname 0.0645 40 H12 24.2769 -10.3450 -1.7169 H 1 noname 0.0639 41 H13 26.3399 -9.4310 -2.5808 H 1 noname 0.0623 42 H14 26.4669 -7.1309 -3.2488 H 1 noname 0.0629 43 H15 25.8738 -5.5479 -4.8168 H 1 noname 0.0629 44 H16 23.1758 -4.5249 -1.7358 H 1 noname 0.0629 45 H17 25.9918 -3.2409 -5.4627 H 1 noname 0.0622 46 H18 23.2958 -2.2258 -2.4117 H 1 noname 0.0622 47 H19 24.7037 -1.5668 -4.2717 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 29 1 7 3 30 1 8 4 7 1 9 4 8 2 10 5 9 1 11 5 31 1 12 6 10 1 13 6 32 1 14 6 33 1 15 7 10 1 16 8 11 1 17 8 34 1 18 9 12 2 19 9 11 1 20 10 35 1 21 10 36 1 22 11 13 2 23 12 14 1 24 13 15 1 25 13 16 1 26 14 15 2 27 14 37 1 28 16 17 1 29 16 38 1 30 17 18 2 31 17 19 1 32 18 20 1 33 18 39 1 34 19 21 2 35 19 40 1 36 20 22 1 37 20 23 2 38 21 23 1 39 21 41 1 40 22 24 2 41 22 25 1 42 23 42 1 43 24 26 1 44 24 43 1 45 25 27 2 46 25 44 1 47 26 28 2 48 26 45 1 49 27 28 1 50 27 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1