@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3596 31 33 1 SMALL USER_CHARGES @ATOM 1 Br1 1.0568 7.7683 3.6141 Br 1 noname -0.0507 2 C1 -0.7822 7.5594 3.8152 C.2 1 noname -0.0249 3 C2 -1.4633 6.5614 3.0922 C.2 1 noname -0.0323 4 C3 -1.4973 8.3965 4.6922 C.2 1 noname -0.0569 5 C4 -2.8564 6.4004 3.2303 C.2 1 noname -0.0232 6 C5 -2.8835 8.2325 4.8473 C.2 1 noname -0.0547 7 N1 -3.4545 5.4054 2.5243 N.3 1 noname 0.0086 8 C6 -3.5595 7.2355 4.1254 C.2 1 noname -0.0551 9 C7 -4.6276 5.4905 1.8373 C.2 1 noname 0.0620 10 N2 -5.3277 6.6536 1.7904 N.2 1 noname -0.2173 11 C8 -5.1297 4.3675 1.1453 C.2 1 noname 0.0216 12 C9 -6.4918 6.7817 1.1134 C.2 1 noname 0.0595 13 C10 -6.3499 4.5216 0.4444 C.2 1 noname 0.0380 14 C11 -4.4998 3.1085 1.1094 C.2 1 noname 0.0381 15 N3 -6.9909 5.7147 0.4494 N.2 1 noname -0.2341 16 C12 -6.9070 3.4436 -0.2605 C.2 1 noname 0.0498 17 N4 -5.0669 2.0905 0.4184 N.2 1 noname -0.2154 18 C13 -6.2370 2.2106 -0.2615 C.2 1 noname 0.0746 19 O1 -6.7811 1.1676 -0.9454 O.3 1 noname -0.2424 20 C14 -6.1201 -0.0983 -0.9504 C.3 1 noname 0.0440 21 H1 -0.9484 5.9484 2.4572 H 1 noname 0.0651 22 H2 -1.0154 9.1246 5.2223 H 1 noname 0.0634 23 H3 -3.3996 8.8356 5.4884 H 1 noname 0.0623 24 H4 -2.9736 4.5654 2.4723 H 1 noname 0.1357 25 H5 -4.5647 7.1166 4.2554 H 1 noname 0.0639 26 H6 -6.9879 7.6728 1.1054 H 1 noname 0.1062 27 H7 -3.6178 2.9495 1.5985 H 1 noname 0.0848 28 H8 -7.7871 3.5516 -0.7655 H 1 noname 0.0690 29 H9 -6.7051 -0.8013 -1.5444 H 1 noname 0.0535 30 H10 -5.1261 -0.0032 -1.3914 H 1 noname 0.0535 31 H11 -6.0331 -0.4823 0.0676 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 22 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 8 25 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 26 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 27 1 26 16 18 1 27 16 28 1 28 17 18 2 29 18 19 1 30 19 20 1 31 20 29 1 32 20 30 1 33 20 31 1 @SUBSTRUCTURE 1 noname 1