@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3683 28 30 1 SMALL USER_CHARGES @ATOM 1 Br1 5.6148 5.5269 -1.1387 Br 1 noname -0.0507 2 C1 4.3539 5.2320 0.1992 C.2 1 noname -0.0248 3 C2 3.2729 4.3591 -0.0287 C.2 1 noname -0.0318 4 C3 4.4748 5.8840 1.4402 C.2 1 noname -0.0565 5 C4 2.3159 4.1231 0.9822 C.2 1 noname -0.0231 6 C5 3.5168 5.6661 2.4442 C.2 1 noname -0.0547 7 N1 1.2429 3.3112 0.8053 N.3 1 noname 0.0160 8 C6 2.4399 4.7941 2.2132 C.2 1 noname -0.0547 9 C7 1.2479 2.0773 0.2353 C.2 1 noname 0.0892 10 N2 2.3868 1.4974 -0.2275 N.2 1 noname -0.2089 11 C8 0.0339 1.3754 0.1344 C.2 1 noname 0.0551 12 C9 2.4007 0.2655 -0.7895 C.2 1 noname 0.0626 13 N3 -1.1430 1.8854 0.5774 N.2 1 noname -0.2053 14 C10 0.0738 0.0945 -0.4575 C.2 1 noname 0.0299 15 N4 1.2427 -0.4264 -0.9014 N.2 1 noname -0.2298 16 C11 -2.2970 1.1865 0.4645 C.2 1 noname 0.0933 17 C12 -1.1380 -0.6023 -0.5604 C.2 1 noname 0.0550 18 N5 -2.2850 -0.0433 -0.0994 N.2 1 noname -0.2196 19 N6 -3.4440 1.7085 0.9095 N.3 1 noname -0.0791 20 H1 3.1759 3.8961 -0.9336 H 1 noname 0.0651 21 H2 5.2537 6.5200 1.6192 H 1 noname 0.0634 22 H3 3.6038 6.1431 3.3432 H 1 noname 0.0623 23 H4 0.3939 3.6213 1.1583 H 1 noname 0.1358 24 H5 1.7478 4.6452 2.9492 H 1 noname 0.0639 25 H6 3.2757 -0.1364 -1.1264 H 1 noname 0.1062 26 H7 -1.1611 -1.5323 -0.9804 H 1 noname 0.0864 27 H8 -4.2670 1.2036 0.8256 H 1 noname 0.1273 28 H9 -3.4500 2.5885 1.3145 H 1 noname 0.1273 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 25 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 2 26 16 19 1 27 17 18 1 28 17 26 1 29 19 27 1 30 19 28 1 @SUBSTRUCTURE 1 noname 1