@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4120 39 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.6145 -5.8876 3.4391 Cl 1 noname -0.0640 2 C1 9.3565 -4.7685 3.2691 C.2 1 noname 0.0597 3 C2 8.9834 -4.2494 2.0081 C.2 1 noname 0.0593 4 C3 8.6814 -4.3444 4.4302 C.2 1 noname 0.0044 5 S1 9.7704 -4.7273 0.5261 S 1 noname -0.0981 6 C4 7.9513 -3.2923 1.9362 C.2 1 noname 0.0545 7 C5 7.6433 -3.4013 4.3443 C.2 1 noname 0.0112 8 O1 11.1994 -4.0602 0.7242 O.2 1 noname -0.1895 9 O2 8.8763 -4.2563 -0.7028 O.2 1 noname -0.1895 10 N1 9.8733 -6.4124 0.3452 N.3 1 noname -0.0005 11 C6 7.2752 -2.8712 3.0953 C.2 1 noname 0.0125 12 C7 8.8312 -7.2783 0.3772 C.2 1 noname -0.0183 13 C8 11.0013 -7.1314 0.1262 C.2 1 noname -0.0551 14 Cl2 6.0261 -1.7351 2.9873 Cl 1 noname -0.0815 15 C9 7.4471 -7.0593 0.5333 C.2 1 noname 0.0393 16 C10 9.3072 -8.5833 0.2112 C.2 1 noname -0.0209 17 C11 10.6792 -8.4894 0.0493 C.2 1 noname -0.0203 18 C12 12.3413 -6.7263 -0.0257 C.2 1 noname 0.0019 19 O3 6.9340 -5.8192 0.6603 O.3 1 noname -0.2682 20 C13 6.5730 -8.1663 0.5413 C.2 1 noname 0.0438 21 C14 8.4511 -9.6973 0.2143 C.2 1 noname -0.0386 22 C15 11.6542 -9.4774 -0.1666 C.2 1 noname 0.0003 23 C16 13.3343 -7.7023 -0.2416 C.2 1 noname 0.0356 24 O4 5.2439 -7.9652 0.6964 O.3 1 noname -0.2730 25 C17 7.0720 -9.4763 0.3854 C.2 1 noname -0.0140 26 C18 12.9942 -9.0703 -0.3105 C.2 1 noname 0.0313 27 O5 14.6233 -7.3242 -0.3866 O.3 1 noname -0.2744 28 O6 13.9632 -9.9903 -0.5215 O.3 1 noname -0.2753 29 H1 8.9393 -4.7144 5.3463 H 1 noname 0.0639 30 H2 7.6892 -2.9112 1.0262 H 1 noname 0.0655 31 H3 7.1632 -3.1053 5.1964 H 1 noname 0.0638 32 H4 12.6043 -5.7442 0.0143 H 1 noname 0.0671 33 H5 5.9569 -5.8021 0.7434 H 1 noname 0.2183 34 H6 8.8161 -10.6423 0.0933 H 1 noname 0.0630 35 H7 11.4002 -10.4643 -0.2205 H 1 noname 0.0658 36 H8 4.7038 -8.7832 0.6935 H 1 noname 0.2183 37 H9 6.4309 -10.2693 0.3914 H 1 noname 0.0651 38 H10 15.2393 -8.0732 -0.5305 H 1 noname 0.2183 39 H11 13.6462 -10.9173 -0.5624 H 1 noname 0.2183 @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 5 8 2 9 5 9 2 10 5 10 1 11 6 11 2 12 6 30 1 13 7 11 1 14 7 31 1 15 10 12 1 16 10 13 1 17 11 14 1 18 12 15 2 19 12 16 1 20 13 17 2 21 13 18 1 22 15 19 1 23 15 20 1 24 16 21 2 25 16 17 1 26 17 22 1 27 18 23 2 28 18 32 1 29 19 33 1 30 20 24 1 31 20 25 2 32 21 25 1 33 21 34 1 34 22 26 2 35 22 35 1 36 23 27 1 37 23 26 1 38 24 36 1 39 25 37 1 40 26 28 1 41 27 38 1 42 28 39 1 @SUBSTRUCTURE 1 noname 1