@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3586 32 35 1 SMALL USER_CHARGES @ATOM 1 Br1 9.3440 -3.6951 0.0878 Br 1 noname -0.0507 2 C1 8.6990 -2.1662 -0.7550 C.2 1 noname -0.0249 3 C2 7.3151 -1.9142 -0.7989 C.2 1 noname -0.0323 4 C3 9.5929 -1.2602 -1.3549 C.2 1 noname -0.0570 5 C4 6.8171 -0.7532 -1.4298 C.2 1 noname -0.0232 6 C5 9.1029 -0.1113 -1.9978 C.2 1 noname -0.0547 7 N1 5.4902 -0.4792 -1.5238 N.3 1 noname 0.0066 8 C6 7.7210 0.1367 -2.0398 C.2 1 noname -0.0552 9 C7 4.5722 -0.5601 -0.5208 C.2 1 noname 0.0509 10 N2 4.9461 -0.9261 0.7331 N.2 1 noname -0.2269 11 C8 3.2163 -0.2491 -0.7667 C.2 1 noname -0.0076 12 C9 4.0731 -1.0140 1.7620 C.2 1 noname 0.0558 13 C10 2.3203 -0.3511 0.3291 C.2 1 noname 0.0522 14 C11 2.7233 0.1458 -2.0296 C.2 1 noname 0.0310 15 N3 2.7712 -0.7270 1.5481 N.2 1 noname -0.2383 16 C12 0.9534 -0.0650 0.1612 C.2 1 noname 0.0418 17 C13 1.3573 0.4329 -2.1965 C.2 1 noname 0.0614 18 C14 0.4703 0.3259 -1.0975 C.2 1 noname 0.0761 19 N4 0.8583 0.8129 -3.3994 N.2 1 noname -0.2285 20 N5 -0.8425 0.6069 -1.2935 N.2 1 noname -0.2257 21 C15 -0.4555 1.0929 -3.5883 C.2 1 noname 0.0245 22 C16 -1.3355 0.9859 -2.4993 C.2 1 noname 0.0248 23 H1 6.6631 -2.5761 -0.3749 H 1 noname 0.0651 24 H2 10.5998 -1.4312 -1.3318 H 1 noname 0.0634 25 H3 9.7518 0.5436 -2.4357 H 1 noname 0.0623 26 H4 5.1761 -0.1562 -2.3816 H 1 noname 0.1357 27 H5 7.3749 0.9726 -2.5127 H 1 noname 0.0639 28 H6 4.3951 -1.2939 2.6890 H 1 noname 0.1062 29 H7 3.3491 0.2269 -2.8315 H 1 noname 0.0654 30 H8 0.3134 -0.1410 0.9522 H 1 noname 0.0669 31 H9 -0.7985 1.3759 -4.5062 H 1 noname 0.0856 32 H10 -2.3284 1.1899 -2.6123 H 1 noname 0.0856 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 25 1 12 7 9 1 13 7 26 1 14 8 27 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 28 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 29 1 26 16 18 1 27 16 30 1 28 17 19 2 29 17 18 1 30 18 20 2 31 19 21 1 32 20 22 1 33 21 22 2 34 21 31 1 35 22 32 1 @SUBSTRUCTURE 1 noname 1