@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446098 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1749 -0.6325 -3.4371 Cl 1 noname -0.0729 2 C1 -0.7330 -2.2645 -3.5971 C.2 1 noname 0.0198 3 C2 -0.8061 -2.9745 -4.8221 C.2 1 noname 0.0182 4 C3 -0.2750 -2.9245 -2.4390 C.2 1 noname -0.0127 5 Cl2 -1.3461 -2.2804 -6.2751 Cl 1 noname -0.0732 6 C4 -0.4171 -4.3285 -4.8600 C.2 1 noname -0.0176 7 C5 0.1188 -4.2765 -2.4790 C.2 1 noname -0.0395 8 C6 0.0388 -4.9725 -3.6999 C.2 1 noname -0.0432 9 C7 0.5858 -4.9594 -1.2519 C.3 1 noname 0.0468 10 C8 2.0258 -5.2614 -1.2888 C.2 1 noname 0.1312 11 O1 2.4367 -6.0984 -2.1238 O.2 1 noname -0.2746 12 N1 2.8358 -4.6413 -0.3897 N.3 1 noname -0.1348 13 C9 4.1828 -4.7583 -0.2127 C.2 1 noname 0.0085 14 C10 5.0518 -5.5723 -0.9756 C.2 1 noname -0.0115 15 C11 4.7328 -3.9872 0.8323 C.2 1 noname -0.0115 16 C12 6.4288 -5.6142 -0.6936 C.2 1 noname 0.0215 17 C13 6.1078 -4.0302 1.1164 C.2 1 noname 0.0215 18 C14 6.9618 -4.8461 0.3544 C.2 1 noname 0.0181 19 S1 8.6598 -4.8941 0.7135 S 1 noname -0.0940 20 O2 8.8057 -4.9830 2.2946 O.2 1 noname -0.1945 21 O3 9.4078 -5.8661 -0.2984 O.2 1 noname -0.1945 22 N2 9.2028 -3.3460 0.3415 N.3 1 noname 0.0903 23 C15 10.4888 -2.9789 0.5086 C.2 1 noname -0.0335 24 N3 11.0147 -1.7658 0.2476 N.3 1 noname -0.0237 25 C16 11.5228 -3.7699 0.9797 C.2 1 noname 0.0096 26 N4 12.2837 -1.7488 0.5207 N.2 1 noname -0.3443 27 C17 10.3226 -0.6327 -0.2523 C.3 1 noname -0.0333 28 C18 12.6468 -2.9598 0.9747 C.2 1 noname 0.0159 29 C19 13.9988 -3.3358 1.3868 C.3 1 noname 0.0404 30 H1 -0.2211 -2.4194 -1.5519 H 1 noname 0.0641 31 H2 -0.4631 -4.8574 -5.7330 H 1 noname 0.0638 32 H3 0.3138 -5.9545 -3.7469 H 1 noname 0.0626 33 H4 0.3828 -4.3334 -0.3808 H 1 noname 0.0411 34 H5 0.0328 -5.8904 -1.1248 H 1 noname 0.0411 35 H6 2.3867 -4.0303 0.2143 H 1 noname 0.1371 36 H7 4.6997 -6.1423 -1.7416 H 1 noname 0.0639 37 H8 4.1277 -3.3901 1.3984 H 1 noname 0.0639 38 H9 7.0417 -6.2082 -1.2536 H 1 noname 0.0639 39 H10 6.4887 -3.4691 1.8795 H 1 noname 0.0639 40 H11 8.5677 -2.6979 0.0016 H 1 noname 0.1520 41 H12 11.4697 -4.7459 1.2717 H 1 noname 0.0673 42 H13 9.2665 -0.8477 -0.4172 H 1 noname 0.0454 43 H14 10.4086 0.1843 0.4647 H 1 noname 0.0454 44 H15 10.7726 -0.3257 -1.1963 H 1 noname 0.0454 45 H16 14.0257 -4.3768 1.7129 H 1 noname 0.0296 46 H17 14.6807 -3.2057 0.5459 H 1 noname 0.0296 47 H18 14.3167 -2.6947 2.2089 H 1 noname 0.0296 @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 30 1 8 6 8 2 9 6 31 1 10 7 9 1 11 7 8 1 12 8 32 1 13 9 10 1 14 9 33 1 15 9 34 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 35 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 36 1 24 15 17 2 25 15 37 1 26 16 18 2 27 16 38 1 28 17 18 1 29 17 39 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 40 1 36 23 24 1 37 23 25 2 38 24 26 1 39 24 27 1 40 25 28 1 41 25 41 1 42 26 28 2 43 27 42 1 44 27 43 1 45 27 44 1 46 28 29 1 47 29 45 1 48 29 46 1 49 29 47 1 @SUBSTRUCTURE 1 noname 1