@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443493 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.4390 -9.2620 0.3517 Cl 1 noname -0.0704 2 C1 9.5710 -7.5800 0.5368 C.2 1 noname 0.0061 3 C2 10.7749 -6.8569 0.8248 C.2 1 noname 0.0229 4 C3 8.3369 -6.8950 0.4218 C.2 1 noname 0.0078 5 N1 12.0458 -7.4079 0.9509 N.3 1 noname -0.1155 6 C4 10.6068 -5.4579 0.9869 C.2 1 noname 0.0259 7 N2 8.2598 -5.5519 0.5869 N.2 1 noname -0.2396 8 C5 13.1888 -6.6688 1.3879 C.3 1 noname 0.0191 9 C6 12.4078 -8.7568 0.6570 C.3 1 noname 0.0048 10 N3 11.4678 -4.4658 1.2489 N.3 1 noname -0.0146 11 C7 9.3688 -4.8388 0.8659 C.2 1 noname 0.0762 12 C8 14.3077 -7.6868 1.6380 C.3 1 noname 0.0283 13 C9 13.9367 -8.8188 0.6900 C.3 1 noname -0.0228 14 C10 10.7997 -3.2998 1.2990 C.2 1 noname -0.0131 15 N4 9.4928 -3.5198 1.0610 N.2 1 noname -0.1842 16 N5 15.6097 -7.1828 1.3711 N.3 1 noname -0.0783 17 C11 11.4027 -2.0577 1.5610 C.2 1 noname 0.0313 18 C12 16.1626 -6.1707 2.0711 C.2 1 noname 0.0369 19 C13 10.8376 -0.7857 1.6461 C.2 1 noname 0.0389 20 C14 12.7537 -1.8537 1.8021 C.2 1 noname -0.0499 21 O1 15.5306 -5.6076 2.9922 O.2 1 noname -0.2977 22 C15 17.5156 -5.7137 1.7572 C.3 1 noname 0.0095 23 N6 11.8176 0.0923 1.9211 N.2 1 noname -0.3207 24 C16 9.4376 -0.3756 1.4841 C.3 1 noname 0.0458 25 N7 12.9426 -0.5416 2.0121 N.3 1 noname -0.0287 26 C17 14.1805 0.0873 2.2952 C.3 1 noname -0.0372 27 H1 7.4748 -7.4029 0.2179 H 1 noname 0.0856 28 H2 12.9888 -6.1488 2.3260 H 1 noname 0.0451 29 H3 13.4927 -5.9608 0.6150 H 1 noname 0.0451 30 H4 12.0807 -9.0498 -0.3409 H 1 noname 0.0435 31 H5 12.0047 -9.4308 1.4140 H 1 noname 0.0435 32 H6 12.4207 -4.5668 1.3850 H 1 noname 0.1544 33 H7 14.2437 -8.0498 2.6660 H 1 noname 0.0483 34 H8 14.3317 -8.6237 -0.3078 H 1 noname 0.0296 35 H9 14.2897 -9.7828 1.0581 H 1 noname 0.0296 36 H10 16.1296 -7.5927 0.6631 H 1 noname 0.1313 37 H11 13.4786 -2.5726 1.8202 H 1 noname 0.0816 38 H12 18.1465 -5.8246 2.6382 H 1 noname 0.0324 39 H13 17.4836 -4.6636 1.4673 H 1 noname 0.0324 40 H14 17.9346 -6.3006 0.9393 H 1 noname 0.0324 41 H15 8.7906 -1.2216 1.2622 H 1 noname 0.0296 42 H16 9.0975 0.0954 2.4062 H 1 noname 0.0296 43 H17 9.3695 0.3443 0.6692 H 1 noname 0.0296 44 H18 14.9955 -0.6385 2.3222 H 1 noname 0.0453 45 H19 14.3915 0.8294 1.5253 H 1 noname 0.0453 46 H20 14.1175 0.5854 3.2633 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 27 1 8 5 8 1 9 5 9 1 10 6 10 1 11 6 11 2 12 7 11 1 13 8 12 1 14 8 28 1 15 8 29 1 16 9 13 1 17 9 30 1 18 9 31 1 19 10 14 1 20 10 32 1 21 11 15 1 22 12 16 1 23 12 13 1 24 12 33 1 25 13 34 1 26 13 35 1 27 14 17 1 28 14 15 2 29 16 18 1 30 16 36 1 31 17 19 1 32 17 20 2 33 18 21 2 34 18 22 1 35 19 23 2 36 19 24 1 37 20 25 1 38 20 37 1 39 22 38 1 40 22 39 1 41 22 40 1 42 23 25 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 26 1 47 26 44 1 48 26 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1