@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446124 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.4528 -7.0802 1.2683 Cl 1 noname -0.0729 2 C1 1.9507 -6.4112 0.8273 C.2 1 noname 0.0198 3 C2 2.2436 -5.9531 -0.4815 C.2 1 noname 0.0182 4 C3 2.9356 -6.3191 1.8313 C.2 1 noname -0.0127 5 Cl2 1.1326 -6.0161 -1.7644 Cl 1 noname -0.0732 6 C4 3.5155 -5.4161 -0.7574 C.2 1 noname -0.0176 7 C5 4.2045 -5.7691 1.5594 C.2 1 noname -0.0395 8 C6 4.4874 -5.3291 0.2525 C.2 1 noname -0.0432 9 C7 5.2354 -5.6920 2.6184 C.3 1 noname 0.0470 10 C8 5.6913 -4.3081 2.8704 C.2 1 noname 0.1346 11 O1 6.8002 -4.0340 2.3545 O.2 1 noname -0.2732 12 N1 5.0263 -3.4061 3.6874 N.3 1 noname -0.1286 13 C9 5.4153 -2.0731 3.8234 C.2 1 noname 0.0098 14 C10 3.9093 -3.9200 4.4404 C.3 1 noname -0.0006 15 C11 6.0922 -1.3731 2.7925 C.2 1 noname -0.0102 16 C12 5.1412 -1.3451 5.0084 C.2 1 noname -0.0102 17 C13 6.4841 -0.0321 2.9386 C.2 1 noname 0.0221 18 C14 5.5351 -0.0051 5.1645 C.2 1 noname 0.0221 19 C15 6.2111 0.6578 4.1286 C.2 1 noname 0.0188 20 S1 6.7310 2.3058 4.3096 S 1 noname -0.0898 21 O2 6.3709 2.8348 5.7656 O.2 1 noname -0.1941 22 O3 6.3279 3.0648 2.9718 O.2 1 noname -0.1941 23 N2 8.4078 2.3018 4.1897 N.3 1 noname 0.1173 24 C16 9.1737 1.6539 5.0817 C.2 1 noname 0.0957 25 N3 8.7317 0.9520 6.1367 N.2 1 noname -0.1682 26 C17 10.5546 1.5830 5.0627 C.2 1 noname 0.0669 27 O4 9.7526 0.4461 6.7807 O.3 1 noname -0.3529 28 C18 10.8965 0.8071 6.1567 C.2 1 noname 0.0898 29 C19 12.2454 0.4282 6.5818 C.3 1 noname 0.0587 30 H1 2.7335 -6.6521 2.7763 H 1 noname 0.0641 31 H2 3.7475 -5.0841 -1.6953 H 1 noname 0.0638 32 H3 5.4053 -4.9411 0.0315 H 1 noname 0.0626 33 H4 6.0893 -6.2870 2.2875 H 1 noname 0.0411 34 H5 4.8813 -6.1350 3.5504 H 1 noname 0.0411 35 H6 3.3423 -3.1500 4.9615 H 1 noname 0.0403 36 H7 3.2003 -4.4069 3.7725 H 1 noname 0.0403 37 H8 4.2633 -4.6439 5.1764 H 1 noname 0.0403 38 H9 6.2821 -1.8260 1.8997 H 1 noname 0.0639 39 H10 4.6822 -1.7990 5.7974 H 1 noname 0.0639 40 H11 6.9670 0.4428 2.1757 H 1 noname 0.0639 41 H12 5.3391 0.4838 6.0385 H 1 noname 0.0639 42 H13 8.8248 2.7749 3.4548 H 1 noname 0.1523 43 H14 11.1865 2.0080 4.3838 H 1 noname 0.0682 44 H15 12.9933 0.8462 5.9068 H 1 noname 0.0301 45 H16 12.4223 0.8012 7.5908 H 1 noname 0.0301 46 H17 12.3283 -0.6586 6.5808 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 2 17 10 12 1 18 12 13 1 19 12 14 1 20 13 15 2 21 13 16 1 22 14 35 1 23 14 36 1 24 14 37 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