@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3611 27 29 1 SMALL USER_CHARGES @ATOM 1 Br1 6.0706 2.9001 -0.4390 Br 1 noname -0.0507 2 C1 4.6446 3.6701 0.4779 C.2 1 noname -0.0249 3 C2 3.3617 3.0952 0.4020 C.2 1 noname -0.0323 4 C3 4.8446 4.8331 1.2449 C.2 1 noname -0.0569 5 C4 2.2767 3.6682 1.1010 C.2 1 noname -0.0232 6 C5 3.7656 5.4181 1.9289 C.2 1 noname -0.0547 7 N1 1.0127 3.1743 1.0400 N.3 1 noname 0.0087 8 C6 2.4876 4.8402 1.8520 C.2 1 noname -0.0551 9 C7 0.6437 1.8664 1.1301 C.2 1 noname 0.0639 10 N2 1.5686 0.8875 1.3141 N.2 1 noname -0.2152 11 C8 -0.7172 1.5065 1.0481 C.2 1 noname 0.0280 12 C9 1.2415 -0.4213 1.4161 C.2 1 noname 0.0682 13 C10 -1.0332 0.1306 1.1572 C.2 1 noname 0.0695 14 C11 -1.7762 2.4195 0.8662 C.2 1 noname 0.0091 15 N3 -0.0563 -0.7863 1.3362 N.2 1 noname -0.2061 16 N4 -2.3242 -0.2752 1.0822 N.2 1 noname -0.1598 17 C12 -3.1022 1.9625 0.7942 C.2 1 noname 0.0374 18 C13 -3.3562 0.5857 0.9063 C.2 1 noname 0.0947 19 F1 -4.5742 0.1327 0.8413 F 1 noname -0.1275 20 H1 3.2106 2.2613 -0.1669 H 1 noname 0.0651 21 H2 5.7695 5.2611 1.3079 H 1 noname 0.0634 22 H3 3.9105 6.2641 2.4799 H 1 noname 0.0623 23 H4 0.2987 3.8253 0.9671 H 1 noname 0.1357 24 H5 1.7096 5.2753 2.3500 H 1 noname 0.0639 25 H6 1.9675 -1.1253 1.5532 H 1 noname 0.1062 26 H7 -1.5912 3.4194 0.7842 H 1 noname 0.0633 27 H8 -3.8681 2.6236 0.6633 H 1 noname 0.0670 @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 1 19 11 14 2 20 12 15 2 21 12 25 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 26 1 26 16 18 1 27 17 18 2 28 17 27 1 29 18 19 1 @SUBSTRUCTURE 1 noname 1