@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443181 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 18.4334 -15.2698 1.1620 S.3 1 noname -0.1496 2 C1 17.9874 -13.6257 1.5071 C.2 1 noname 0.1124 3 C2 20.0444 -14.6788 0.9591 C.2 1 noname 0.0479 4 N1 18.9873 -12.7277 1.4651 N.2 1 noname -0.1904 5 N2 16.7363 -13.2177 1.8022 N.3 1 noname -0.0921 6 C3 20.1533 -13.3057 1.1571 C.2 1 noname 0.0391 7 C4 21.1704 -15.4487 0.6282 C.2 1 noname 0.0068 8 C5 15.6492 -14.0146 1.8702 C.2 1 noname 0.1408 9 C6 21.3923 -12.6636 1.0282 C.2 1 noname -0.0030 10 C7 22.4394 -14.8306 0.4912 C.2 1 noname -0.0227 11 O1 15.6882 -15.2486 1.6642 O.2 1 noname -0.2727 12 C8 14.3621 -13.4066 2.2053 C.3 1 noname 0.0406 13 C9 22.5273 -13.4285 0.6962 C.2 1 noname -0.0237 14 C10 23.5913 -15.5956 0.1582 C.2 1 noname 0.0100 15 C11 13.8591 -12.1465 1.4853 C.3 1 noname -0.0043 16 C12 13.1850 -13.4995 1.2303 C.3 1 noname -0.0339 17 C13 24.8983 -15.1525 -0.0436 C.2 1 noname 0.0275 18 C14 23.6873 -16.9686 -0.0446 C.2 1 noname -0.0736 19 C15 13.1660 -11.0755 2.2103 C.2 1 noname -0.0523 20 N3 25.6913 -16.1945 -0.3416 N.2 1 noname -0.2990 21 N4 24.9612 -17.2626 -0.3376 N.3 1 noname -0.0304 22 C16 13.7480 -10.5054 3.3584 C.2 1 noname -0.0533 23 C17 11.9210 -10.6034 1.7564 C.2 1 noname -0.0533 24 C18 13.0849 -9.4773 4.0514 C.2 1 noname -0.0512 25 C19 11.2589 -9.5743 2.4494 C.2 1 noname -0.0512 26 C20 11.8359 -9.0043 3.6015 C.2 1 noname -0.0480 27 C21 11.1308 -7.9262 4.3225 C.3 1 noname 0.0228 28 N5 10.9207 -6.7351 3.4676 N.3 1 noname -0.3050 29 C22 9.9596 -5.8231 4.1156 C.3 1 noname -0.0133 30 C23 12.1867 -6.0121 3.2306 C.3 1 noname -0.0133 31 H1 16.6082 -12.2726 1.9782 H 1 noname 0.1394 32 H2 21.0533 -16.4527 0.4902 H 1 noname 0.0644 33 H3 21.4713 -11.6565 1.1742 H 1 noname 0.0646 34 H4 14.1631 -13.5765 3.2633 H 1 noname 0.0404 35 H5 23.4212 -12.9455 0.6073 H 1 noname 0.0629 36 H6 14.4430 -11.6985 0.6803 H 1 noname 0.0360 37 H7 13.3040 -13.9895 0.2643 H 1 noname 0.0281 38 H8 12.1860 -13.7065 1.6144 H 1 noname 0.0281 39 H9 25.2163 -14.1854 0.0214 H 1 noname 0.0863 40 H10 22.9272 -17.6465 0.0173 H 1 noname 0.0813 41 H11 25.2912 -18.1555 -0.5225 H 1 noname 0.1747 42 H12 14.6530 -10.8383 3.6925 H 1 noname 0.0625 43 H13 11.4939 -11.0073 0.9214 H 1 noname 0.0625 44 H14 13.5159 -9.0733 4.8835 H 1 noname 0.0626 45 H15 10.3559 -9.2382 2.1124 H 1 noname 0.0626 46 H16 10.1617 -8.3192 4.6376 H 1 noname 0.0480 47 H17 11.6807 -7.6352 5.2206 H 1 noname 0.0480 48 H18 9.7956 -4.9500 3.4827 H 1 noname 0.0394 49 H19 9.0066 -6.3331 4.2567 H 1 noname 0.0394 50 H20 10.3386 -5.4960 5.0857 H 1 noname 0.0394 51 H21 11.9966 -5.1290 2.6186 H 1 noname 0.0394 52 H22 12.6316 -5.7010 4.1767 H 1 noname 0.0394 53 H23 12.8897 -6.6531 2.6987 H 1 noname 0.0394 @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 1 9 5 31 1 10 6 9 1 11 7 10 2 12 7 32 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 33 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 34 1 22 13 35 1 23 14 17 1 24 14 18 2 25 15 19 1 26 15 16 1 27 15 36 1 28 16 37 1 29 16 38 1 30 17 20 2 31 17 39 1 32 18 21 1 33 18 40 1 34 19 22 2 35 19 23 1 36 20 21 1 37 21 41 1 38 22 24 1 39 22 42 1 40 23 25 2 41 23 43 1 42 24 26 2 43 24 44 1 44 25 26 1 45 25 45 1 46 26 27 1 47 27 28 1 48 27 46 1 49 27 47 1 50 28 29 1 51 28 30 1 52 29 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1