@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3270 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 4.1805 4.1805 -0.3553 Br 1 noname -0.0507 2 C1 2.3314 4.3465 -0.2202 C.2 1 noname -0.0249 3 C2 1.5544 3.2606 0.2247 C.2 1 noname -0.0325 4 C3 1.7044 5.5606 -0.5582 C.2 1 noname -0.0571 5 C4 0.1504 3.3746 0.3228 C.2 1 noname -0.0232 6 C5 0.3094 5.6866 -0.4461 C.2 1 noname -0.0548 7 N1 -0.6396 2.3667 0.7738 N.3 1 noname 0.0035 8 C6 -0.4616 4.5997 -0.0020 C.2 1 noname -0.0553 9 C7 -0.5797 1.0578 0.3969 C.2 1 noname 0.0299 10 N2 0.3231 0.6459 -0.5330 N.2 1 noname -0.2624 11 C8 -1.4657 0.1049 0.9549 C.2 1 noname -0.0413 12 C9 0.4371 -0.6329 -0.9629 C.2 1 noname -0.0064 13 C10 -1.3698 -1.2479 0.5230 C.2 1 noname -0.0028 14 C11 -2.4357 0.4479 1.9229 C.2 1 noname -0.0290 15 C12 -0.4119 -1.6148 -0.4399 C.2 1 noname -0.0418 16 C13 -2.2378 -2.2209 1.0610 C.2 1 noname -0.0412 17 C14 -3.2957 -0.5289 2.4520 C.2 1 noname -0.0542 18 C15 -3.1968 -1.8608 2.0211 C.2 1 noname -0.0449 19 H1 2.0073 2.3827 0.4838 H 1 noname 0.0651 20 H2 2.2554 6.3566 -0.8811 H 1 noname 0.0634 21 H3 -0.1435 6.5686 -0.6860 H 1 noname 0.0623 22 H4 -1.3436 2.6127 1.3918 H 1 noname 0.1357 23 H5 -1.4747 4.7027 0.0799 H 1 noname 0.0639 24 H6 1.1370 -0.8769 -1.6638 H 1 noname 0.0840 25 H7 -2.5248 1.4089 2.2540 H 1 noname 0.0630 26 H8 -0.3290 -2.5807 -0.7618 H 1 noname 0.0645 27 H9 -2.1779 -3.1948 0.7591 H 1 noname 0.0629 28 H10 -3.9928 -0.2699 3.1510 H 1 noname 0.0622 29 H11 -3.8229 -2.5687 2.4061 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 19 1 6 4 6 2 7 4 20 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 21 1 12 7 9 1 13 7 22 1 14 8 23 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 24 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 25 1 26 15 26 1 27 16 18 1 28 16 27 1 29 17 18 2 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1