@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446115 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5279 -6.8433 -2.1576 Cl 1 noname -0.0846 2 C1 2.5378 -6.4062 -0.8736 C.2 1 noname -0.0124 3 C2 2.0778 -6.5002 0.4533 C.2 1 noname -0.0253 4 C3 3.8437 -5.9462 -1.1265 C.2 1 noname -0.0253 5 C4 2.9177 -6.1341 1.5183 C.2 1 noname -0.0443 6 C5 4.6816 -5.5822 -0.0596 C.2 1 noname -0.0443 7 C6 4.2266 -5.6691 1.2723 C.2 1 noname -0.0470 8 C7 5.1125 -5.2881 2.3933 C.3 1 noname 0.0467 9 C8 4.6255 -4.0941 3.1013 C.2 1 noname 0.1312 10 O1 4.5804 -3.0141 2.4704 O.2 1 noname -0.2746 11 N1 4.2704 -4.2171 4.4083 N.3 1 noname -0.1348 12 C9 3.7914 -3.2721 5.2662 C.2 1 noname 0.0086 13 C10 3.5394 -3.7090 6.5832 C.2 1 noname -0.0115 14 C11 3.5304 -1.9191 4.9473 C.2 1 noname -0.0115 15 C12 3.0514 -2.8230 7.5592 C.2 1 noname 0.0217 16 C13 3.0374 -1.0331 5.9203 C.2 1 noname 0.0217 17 C14 2.7993 -1.4801 7.2313 C.2 1 noname 0.0181 18 S1 2.2113 -0.3691 8.4313 S 1 noname -0.0900 19 O2 2.2623 -1.0500 9.8682 O.2 1 noname -0.1941 20 O3 0.9064 0.3058 7.8233 O.2 1 noname -0.1941 21 N2 3.2622 0.9408 8.4793 N.3 1 noname 0.1173 22 C15 4.5531 0.7948 8.8153 C.2 1 noname 0.0957 23 N3 5.1640 -0.3580 9.1314 N.2 1 noname -0.1682 24 C16 5.4870 1.8128 8.8843 C.2 1 noname 0.0669 25 O4 6.4249 -0.1239 9.3934 O.3 1 noname -0.3529 26 C17 6.6709 1.1989 9.2534 C.2 1 noname 0.0898 27 C18 7.9687 1.8459 9.4574 C.3 1 noname 0.0587 28 H1 1.1328 -6.8331 0.6513 H 1 noname 0.0638 29 H2 4.1916 -5.8742 -2.0835 H 1 noname 0.0638 30 H3 2.5737 -6.2071 2.4763 H 1 noname 0.0626 31 H4 5.6265 -5.2502 -0.2555 H 1 noname 0.0626 32 H5 6.1184 -5.0711 2.0304 H 1 noname 0.0411 33 H6 5.1824 -6.1280 3.0863 H 1 noname 0.0411 34 H7 4.3764 -5.1050 4.7813 H 1 noname 0.1371 35 H8 3.7174 -4.6809 6.8413 H 1 noname 0.0639 36 H9 3.6924 -1.5611 4.0084 H 1 noname 0.0639 37 H10 2.8814 -3.1560 8.5082 H 1 noname 0.0639 38 H11 2.8553 -0.0591 5.6764 H 1 noname 0.0639 39 H12 2.9222 1.8207 8.2583 H 1 noname 0.1523 40 H13 5.3359 2.8038 8.6994 H 1 noname 0.0682 41 H14 7.8947 2.9189 9.2784 H 1 noname 0.0301 42 H15 8.2987 1.6749 10.4814 H 1 noname 0.0301 43 H16 8.6956 1.4169 8.7685 H 1 noname 0.0301 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 5 30 1 10 6 7 1 11 6 31 1 12 7 8 1 13 8 9 1 14 8 32 1 15 8 33 1 16 9 10 2 17 9 11 1 18 11 12 1 19 11 34 1 20 12 13 2 21 12 14 1 22 13 15 1 23 13 35 1 24 14 16 2 25 14 36 1 26 15 17 2 27 15 37 1 28 16 17 1 29 16 38 1 30 17 18 1 31 18 19 2 32 18 20 2 33 18 21 1 34 21 22 1 35 21 39 1 36 22 23 2 37 22 24 1 38 23 25 1 39 24 26 2 40 24 40 1 41 25 26 1 42 26 27 1 43 27 41 1 44 27 42 1 45 27 43 1 @SUBSTRUCTURE 1 noname 1