@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443628 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 24.4573 -11.9079 0.5351 Cl 1 noname -0.0830 2 C1 24.8353 -10.2749 0.7641 C.2 1 noname 0.0070 3 C2 26.1112 -9.9019 1.2281 C.2 1 noname 0.0583 4 C3 23.8762 -9.2829 0.4902 C.2 1 noname 0.0160 5 C4 26.4312 -8.5449 1.4202 C.2 1 noname 0.0759 6 C5 24.1922 -7.9269 0.6792 C.2 1 noname 0.0243 7 S1 28.0101 -8.0978 1.9892 S 1 noname -0.0820 8 C6 25.4671 -7.5568 1.1423 C.2 1 noname 0.0905 9 O1 28.6370 -7.1318 0.8923 O.2 1 noname -0.1923 10 O2 28.7590 -9.3928 2.5302 O.2 1 noname -0.1923 11 N1 27.7590 -7.1168 3.3352 N.3 1 noname 0.0817 12 F1 25.7451 -6.2958 1.3173 F 1 noname -0.1516 13 C7 28.7600 -6.5688 4.0573 C.2 1 noname -0.0099 14 C8 30.1169 -6.7787 3.7513 C.2 1 noname -0.0360 15 C9 28.4269 -5.7567 5.1533 C.2 1 noname -0.0360 16 C10 31.1229 -6.1857 4.5324 C.2 1 noname -0.0267 17 C11 29.4359 -5.1627 5.9313 C.2 1 noname -0.0267 18 C12 30.8078 -5.3616 5.6414 C.2 1 noname -0.0416 19 C13 31.8047 -4.7406 6.4544 C.2 1 noname 0.0522 20 N2 31.4116 -3.9636 7.5104 N.2 1 noname -0.2222 21 C14 33.2056 -4.8765 6.2385 C.2 1 noname 0.0087 22 C15 32.3056 -3.3455 8.3175 C.2 1 noname 0.1222 23 N3 34.0996 -4.2505 7.0545 N.2 1 noname -0.2068 24 N4 32.1636 -2.5525 9.3875 N.3 1 noname -0.0299 25 C16 33.6576 -3.4925 8.0836 C.2 1 noname 0.0629 26 N5 33.3315 -2.1914 9.8375 N.2 1 noname -0.3624 27 C17 34.2875 -2.7455 9.0656 C.2 1 noname 0.0807 28 N6 35.6084 -2.5944 9.2266 N.3 1 noname -0.0955 29 H1 26.8141 -10.6148 1.4282 H 1 noname 0.0656 30 H2 22.9462 -9.5388 0.1532 H 1 noname 0.0639 31 H3 23.4911 -7.2108 0.4793 H 1 noname 0.0654 32 H4 26.8440 -6.9257 3.5933 H 1 noname 0.1506 33 H5 30.3828 -7.3647 2.9594 H 1 noname 0.0639 34 H6 27.4479 -5.5917 5.3904 H 1 noname 0.0639 35 H7 32.0908 -6.3676 4.2724 H 1 noname 0.0630 36 H8 29.1528 -4.5777 6.7184 H 1 noname 0.0630 37 H9 33.5706 -5.4405 5.4726 H 1 noname 0.0862 38 H10 31.3135 -2.2865 9.7706 H 1 noname 0.1772 39 H11 35.9474 -2.0464 9.9507 H 1 noname 0.1259 40 H12 36.2214 -3.0324 8.6167 H 1 noname 0.1259 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 31 1 12 7 9 2 13 7 10 2 14 7 11 1 15 8 12 1 16 11 13 1 17 11 32 1 18 13 14 2 19 13 15 1 20 14 16 1 21 14 33 1 22 15 17 2 23 15 34 1 24 16 18 2 25 16 35 1 26 17 18 1 27 17 36 1 28 18 19 1 29 19 20 2 30 19 21 1 31 20 22 1 32 21 23 2 33 21 37 1 34 22 24 1 35 22 25 2 36 23 25 1 37 24 26 1 38 24 38 1 39 25 27 1 40 26 27 2 41 27 28 1 42 28 39 1 43 28 40 1 @SUBSTRUCTURE 1 noname 1