@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446104 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2655 -2.6299 -6.4472 Cl 1 noname -0.0730 2 C1 2.8355 -3.9928 -5.5292 C.2 1 noname 0.0192 3 C2 1.6795 -4.7727 -5.7891 C.2 1 noname 0.0181 4 C3 3.6823 -4.3447 -4.4572 C.2 1 noname -0.0149 5 Cl2 0.5905 -4.4387 -7.0500 Cl 1 noname -0.0732 6 C4 1.3954 -5.8836 -4.9711 C.2 1 noname -0.0182 7 C5 3.3943 -5.4546 -3.6392 C.2 1 noname -0.0430 8 C6 2.2453 -6.2216 -3.9051 C.2 1 noname -0.0454 9 C7 4.2972 -5.8106 -2.5242 C.3 1 noname -0.0195 10 C8 4.2462 -4.7646 -1.3893 C.3 1 noname 0.0256 11 C9 5.1341 -5.1346 -0.2803 C.2 1 noname 0.1291 12 O1 4.6161 -5.3595 0.8356 O.2 1 noname -0.2760 13 N1 6.4689 -5.2075 -0.5213 N.3 1 noname -0.1358 14 C10 7.4869 -5.5245 0.3316 C.2 1 noname 0.0086 15 C11 8.7798 -5.5194 -0.2282 C.2 1 noname -0.0115 16 C12 7.3488 -5.8394 1.7036 C.2 1 noname -0.0115 17 C13 9.9076 -5.8123 0.5577 C.2 1 noname 0.0217 18 C14 8.4757 -6.1343 2.4896 C.2 1 noname 0.0217 19 C15 9.7606 -6.1202 1.9206 C.2 1 noname 0.0181 20 S1 11.1515 -6.4692 2.9036 S 1 noname -0.0900 21 O2 12.4763 -6.1432 2.0867 O.2 1 noname -0.1941 22 O3 10.8744 -7.8750 3.5916 O.2 1 noname -0.1941 23 N2 11.1294 -5.4422 4.2346 N.3 1 noname 0.1173 24 C16 11.2213 -4.1103 4.0946 C.2 1 noname 0.0957 25 N3 11.3143 -3.4443 2.9327 N.2 1 noname -0.1682 26 C17 11.2293 -3.1873 5.1246 C.2 1 noname 0.0669 27 O4 11.3822 -2.1593 3.1718 O.3 1 noname -0.3529 28 C18 11.3342 -1.9523 4.5077 C.2 1 noname 0.0898 29 C19 11.3872 -0.6453 5.1647 C.3 1 noname 0.0587 30 H1 4.5203 -3.7917 -4.2642 H 1 noname 0.0641 31 H2 0.5664 -6.4566 -5.1410 H 1 noname 0.0638 32 H3 2.0233 -7.0295 -3.3221 H 1 noname 0.0626 33 H4 5.3161 -5.8875 -2.9102 H 1 noname 0.0321 34 H5 4.0172 -6.7825 -2.1112 H 1 noname 0.0321 35 H6 4.5521 -3.7867 -1.7652 H 1 noname 0.0364 36 H7 3.2222 -4.6916 -1.0162 H 1 noname 0.0364 37 H8 6.7329 -5.0055 -1.4322 H 1 noname 0.1370 38 H9 8.9077 -5.2954 -1.2171 H 1 noname 0.0639 39 H10 6.4329 -5.8523 2.1486 H 1 noname 0.0639 40 H11 10.8375 -5.7963 0.1368 H 1 noname 0.0639 41 H12 8.3607 -6.3552 3.4796 H 1 noname 0.0639 42 H13 11.0553 -5.8281 5.1206 H 1 noname 0.1523 43 H14 11.1753 -3.3732 6.1266 H 1 noname 0.0682 44 H15 11.3321 -0.7582 6.2487 H 1 noname 0.0301 45 H16 12.3221 -0.1493 4.9047 H 1 noname 0.0301 46 H17 10.5512 -0.0343 4.8258 H 1 noname 0.0301 @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 1 17 10 35 1 18 10 36 1 19 11 12 2 20 11 13 1 21 13 14 1 22 13 37 1 23 14 15 2 24 14 16 1 25 15 17 1 26 15 38 1 27 16 18 2 28 16 39 1 29 17 19 2 30 17 40 1 31 18 19 1 32 18 41 1 33 19 20 1 34 20 21 2 35 20 22 2 36 20 23 1 37 23 24 1 38 23 42 1 39 24 25 2 40 24 26 1 41 25 27 1 42 26 28 2 43 26 43 1 44 27 28 1 45 28 29 1 46 29 44 1 47 29 45 1 48 29 46 1 @SUBSTRUCTURE 1 noname 1