@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443633 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 13.2498 -4.8534 1.9753 Cl 1 noname -0.0645 2 C1 13.0657 -6.4024 1.3184 C.2 1 noname 0.0584 3 C2 14.0417 -7.4094 1.4964 C.2 1 noname 0.0576 4 C3 11.9027 -6.6783 0.5734 C.2 1 noname 0.0038 5 S1 15.5037 -7.1383 2.4045 S 1 noname -0.0859 6 C4 13.8337 -8.6813 0.9275 C.2 1 noname 0.0530 7 C5 11.7046 -7.9493 0.0095 C.2 1 noname 0.0107 8 O1 16.4887 -8.3723 2.2076 O.2 1 noname -0.1934 9 O2 15.0957 -6.6172 3.8516 O.2 1 noname -0.1934 10 N1 16.2927 -5.8482 1.6625 N.3 1 noname 0.0940 11 C6 12.6706 -8.9563 0.1855 C.2 1 noname 0.0119 12 C7 17.4677 -5.3332 2.0936 C.2 1 noname 0.0380 13 Cl2 12.4345 -10.4882 -0.4914 Cl 1 noname -0.0816 14 C8 18.0377 -4.2481 1.4016 C.2 1 noname 0.0408 15 C9 18.1377 -5.8501 3.2177 C.2 1 noname -0.0215 16 F1 17.4446 -3.7391 0.3546 F 1 noname -0.1601 17 C10 19.2566 -3.6950 1.8317 C.2 1 noname 0.0229 18 C11 19.3556 -5.2941 3.6417 C.2 1 noname -0.0299 19 C12 19.9456 -4.2020 2.9597 C.2 1 noname -0.0270 20 C13 21.1816 -3.6099 3.3678 C.2 1 noname 0.0524 21 N2 21.6796 -2.5539 2.6538 N.2 1 noname -0.2211 22 C14 21.9436 -4.0489 4.4879 C.2 1 noname 0.0097 23 C15 22.8416 -1.9468 2.9879 C.2 1 noname 0.1223 24 N3 23.1126 -3.4338 4.8189 N.2 1 noname -0.2066 25 N4 23.5156 -0.9198 2.4539 N.3 1 noname -0.0299 26 C16 23.5595 -2.3928 4.0790 C.2 1 noname 0.0641 27 N5 24.6015 -0.6917 3.1339 N.2 1 noname -0.3623 28 C17 24.6755 -1.5757 4.1490 C.2 1 noname 0.0808 29 N6 25.6565 -1.6427 5.0581 N.3 1 noname -0.0955 30 H1 11.1906 -5.9593 0.4375 H 1 noname 0.0639 31 H2 14.5376 -9.4083 1.0595 H 1 noname 0.0655 32 H3 10.8545 -8.1332 -0.5264 H 1 noname 0.0638 33 H4 15.8746 -5.4472 0.8845 H 1 noname 0.1507 34 H5 17.7446 -6.6351 3.7367 H 1 noname 0.0640 35 H6 19.6426 -2.9080 1.3057 H 1 noname 0.0661 36 H7 19.8016 -5.7041 4.4608 H 1 noname 0.0630 37 H8 21.6335 -4.8299 5.0650 H 1 noname 0.0862 38 H9 23.2325 -0.4187 1.6729 H 1 noname 0.1772 39 H10 26.3974 -1.0186 5.0172 H 1 noname 0.1259 40 H11 25.6234 -2.3167 5.7552 H 1 noname 0.1259 @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 5 8 2 9 5 9 2 10 5 10 1 11 6 11 2 12 6 31 1 13 7 11 1 14 7 32 1 15 10 12 1 16 10 33 1 17 11 13 1 18 12 14 2 19 12 15 1 20 14 16 1 21 14 17 1 22 15 18 2 23 15 34 1 24 17 19 2 25 17 35 1 26 18 19 1 27 18 36 1 28 19 20 1 29 20 21 2 30 20 22 1 31 21 23 1 32 22 24 2 33 22 37 1 34 23 25 1 35 23 26 2 36 24 26 1 37 25 27 1 38 25 38 1 39 26 28 1 40 27 28 2 41 28 29 1 42 29 39 1 43 29 40 1 @SUBSTRUCTURE 1 noname 1