@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446122 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1808 -6.0705 0.1808 Cl 1 noname -0.0728 2 C1 1.8498 -5.7914 0.3229 C.2 1 noname 0.0203 3 C2 2.5388 -4.7903 -0.4070 C.2 1 noname 0.0184 4 C3 2.5658 -6.6104 1.2209 C.2 1 noname -0.0110 5 Cl2 1.7767 -3.7492 -1.5120 Cl 1 noname -0.0732 6 C4 3.9268 -4.6323 -0.2250 C.2 1 noname -0.0171 7 C5 3.9528 -6.4483 1.4030 C.2 1 noname -0.0370 8 C6 4.6278 -5.4543 0.6710 C.2 1 noname -0.0415 9 C7 4.6798 -7.3173 2.3471 C.3 1 noname 0.0282 10 N1 4.2167 -7.0992 3.6732 N.3 1 noname -0.0745 11 C8 4.7047 -7.7732 4.7423 C.2 1 noname 0.0173 12 O1 5.6027 -8.6252 4.5413 O.2 1 noname -0.2956 13 C9 4.2276 -7.5311 6.0534 C.2 1 noname 0.0181 14 C10 4.8226 -8.1731 7.1645 C.2 1 noname 0.0065 15 C11 3.1485 -6.6480 6.2934 C.2 1 noname 0.0065 16 C12 4.3555 -7.9421 8.4696 C.2 1 noname 0.0283 17 C13 2.6815 -6.4170 7.5985 C.2 1 noname 0.0283 18 C14 3.2805 -7.0650 8.6916 C.2 1 noname 0.0335 19 S1 2.7114 -6.7849 10.3087 S 1 noname -0.0862 20 O2 2.9073 -8.1219 11.1478 O.2 1 noname -0.1937 21 O3 1.3523 -5.9598 10.2698 O.2 1 noname -0.1937 22 N2 3.8414 -5.7218 10.9558 N.3 1 noname 0.1175 23 C15 3.7703 -5.2987 12.2279 C.2 1 noname 0.0957 24 N3 4.6443 -4.4516 12.7960 N.2 1 noname -0.1682 25 C16 2.8202 -5.6347 13.1780 C.2 1 noname 0.0669 26 O4 4.3002 -4.2385 14.0401 O.3 1 noname -0.3529 27 C17 3.1822 -4.9456 14.3221 C.2 1 noname 0.0898 28 C18 2.4951 -4.9626 15.6142 C.3 1 noname 0.0587 29 H1 2.0797 -7.3364 1.7510 H 1 noname 0.0642 30 H2 4.4408 -3.9172 -0.7430 H 1 noname 0.0638 31 H3 5.6328 -5.3252 0.7901 H 1 noname 0.0626 32 H4 5.7528 -7.1113 2.3081 H 1 noname 0.0483 33 H5 4.5198 -8.3613 2.0671 H 1 noname 0.0483 34 H6 3.5237 -6.4372 3.8172 H 1 noname 0.1317 35 H7 5.6056 -8.8161 7.0295 H 1 noname 0.0631 36 H8 2.6895 -6.1660 5.5204 H 1 noname 0.0631 37 H9 4.7975 -8.4150 9.2587 H 1 noname 0.0639 38 H10 1.9014 -5.7759 7.7526 H 1 noname 0.0639 39 H11 4.5643 -5.4047 10.3948 H 1 noname 0.1523 40 H12 2.0221 -6.2587 13.0610 H 1 noname 0.0682 41 H13 1.6200 -5.6135 15.5752 H 1 noname 0.0301 42 H14 3.1791 -5.3265 16.3813 H 1 noname 0.0301 43 H15 2.1790 -3.9505 15.8673 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 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 1 14 9 32 1 15 9 33 1 16 10 11 1 17 10 34 1 18 11 12 2 19 11 13 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 35 1 24 15 17 2 25 15 36 1 26 16 18 2 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 39 1 36 23 24 2 37 23 25 1 38 24 26 1 39 25 27 2 40 25 40 1 41 26 27 1 42 27 28 1 43 28 41 1 44 28 42 1 45 28 43 1 @SUBSTRUCTURE 1 noname 1