@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444381 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.4607 -1.7381 -0.1737 Cl 1 noname -0.0713 2 C1 11.9006 -2.6210 -0.0126 C.2 1 noname 0.0300 3 C2 11.8955 -4.0099 0.2403 C.2 1 noname 0.0249 4 C3 13.1264 -1.9440 -0.1246 C.2 1 noname -0.0064 5 N1 10.7295 -4.6969 0.3394 N.3 1 noname -0.1269 6 C4 13.1184 -4.7029 0.3573 C.2 1 noname 0.0211 7 C5 14.3394 -2.6429 -0.0036 C.2 1 noname -0.0037 8 C6 10.2345 -5.2218 1.4924 C.2 1 noname 0.1234 9 C7 14.3573 -4.0349 0.2334 C.2 1 noname -0.0015 10 O1 10.8854 -5.0738 2.5563 O.2 1 noname -0.2701 11 C8 8.9965 -5.9197 1.5234 C.2 1 noname 0.1147 12 C9 15.5892 -4.7318 0.3254 C.2 1 noname 0.0856 13 C10 8.2105 -6.1557 0.3545 C.2 1 noname 0.1282 14 C11 8.4944 -6.4197 2.7394 C.2 1 noname 0.0444 15 O2 16.6411 -4.1608 -0.0494 O.2 1 noname -0.2775 16 N2 15.6432 -5.9887 0.8514 N.3 1 noname -0.1397 17 O3 8.5504 -5.7556 -0.7813 O.2 1 noname -0.2690 18 N3 7.0415 -6.8506 0.4315 N.3 1 noname -0.1036 19 C12 7.2734 -7.1296 2.7944 C.2 1 noname 0.0279 20 C13 16.7521 -6.7546 1.0475 C.2 1 noname -0.0222 21 C14 6.5555 -7.3406 1.6015 C.2 1 noname 0.0704 22 C15 6.7194 -7.6425 3.9784 C.2 1 noname 0.0389 23 C16 16.7630 -7.5955 2.1785 C.2 1 noname -0.0362 24 C17 17.8580 -6.7905 0.1645 C.2 1 noname -0.0362 25 N4 5.3834 -8.0215 1.6216 N.2 1 noname -0.1689 26 N5 5.5414 -8.3114 3.9355 N.2 1 noname -0.1957 27 C18 17.8609 -8.4304 2.4465 C.2 1 noname -0.0544 28 C19 18.9569 -7.6255 0.4336 C.2 1 noname -0.0544 29 C20 4.8674 -8.5104 2.7776 C.2 1 noname 0.1242 30 C21 18.9618 -8.4444 1.5746 C.2 1 noname -0.0621 31 O4 3.6854 -9.1844 2.8266 O.3 1 noname -0.2091 32 C22 2.9824 -9.4963 1.6227 C.3 1 noname 0.0456 33 H1 13.1474 -0.9380 -0.2905 H 1 noname 0.0639 34 H2 10.1925 -4.7798 -0.4645 H 1 noname 0.1375 35 H3 13.0944 -5.7098 0.5214 H 1 noname 0.0648 36 H4 15.2153 -2.1259 -0.0935 H 1 noname 0.0631 37 H5 9.0164 -6.2736 3.6054 H 1 noname 0.0640 38 H6 14.8072 -6.3566 1.1785 H 1 noname 0.1374 39 H7 6.5355 -6.9995 -0.3813 H 1 noname 0.1390 40 H8 7.1934 -7.5165 4.8735 H 1 noname 0.0848 41 H9 15.9680 -7.6015 2.8195 H 1 noname 0.0639 42 H10 17.8680 -6.2135 -0.6763 H 1 noname 0.0639 43 H11 17.8579 -9.0274 3.2755 H 1 noname 0.0623 44 H12 19.7538 -7.6384 -0.2033 H 1 noname 0.0623 45 H13 19.7597 -9.0513 1.7666 H 1 noname 0.0622 46 H14 3.5843 -10.1562 0.9958 H 1 noname 0.0536 47 H15 2.7443 -8.5853 1.0698 H 1 noname 0.0536 48 H16 2.0534 -10.0052 1.8818 H 1 noname 0.0536 @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 33 1 8 5 8 1 9 5 34 1 10 6 9 2 11 6 35 1 12 7 9 1 13 7 36 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 37 1 25 16 20 1 26 16 38 1 27 18 21 1 28 18 39 1 29 19 22 1 30 19 21 2 31 20 23 2 32 20 24 1 33 21 25 1 34 22 26 2 35 22 40 1 36 23 27 1 37 23 41 1 38 24 28 2 39 24 42 1 40 25 29 2 41 26 29 1 42 27 30 2 43 27 43 1 44 28 30 1 45 28 44 1 46 29 31 1 47 30 45 1 48 31 32 1 49 32 46 1 50 32 47 1 51 32 48 1 @SUBSTRUCTURE 1 noname 1