@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3580 30 33 1 SMALL USER_CHARGES @ATOM 1 Br1 7.2844 2.2444 5.4825 Br 1 noname -0.0507 2 C1 6.4333 3.1555 4.0984 C.2 1 noname -0.0249 3 C2 5.3543 2.5585 3.4184 C.2 1 noname -0.0324 4 C3 6.8623 4.4446 3.7314 C.2 1 noname -0.0570 5 C4 4.7092 3.2366 2.3624 C.2 1 noname -0.0232 6 C5 6.2143 5.1317 2.6924 C.2 1 noname -0.0547 7 N1 3.6461 2.7186 1.6934 N.3 1 noname 0.0065 8 C6 5.1391 4.5317 2.0144 C.2 1 noname -0.0552 9 C7 3.5250 1.4476 1.2164 C.2 1 noname 0.0509 10 N2 4.5350 0.5516 1.3645 N.2 1 noname -0.2276 11 C8 2.3489 1.0476 0.5454 C.2 1 noname 0.0007 12 C9 4.4650 -0.7163 0.9005 C.2 1 noname 0.0544 13 C10 2.2999 -0.2903 0.0654 C.2 1 noname 0.0591 14 C11 1.2398 1.9027 0.3375 C.2 1 noname 0.0271 15 N3 3.3489 -1.1223 0.2565 N.2 1 noname -0.2376 16 C12 1.1608 -0.7663 -0.6125 C.2 1 noname 0.0405 17 C13 0.1117 1.4127 -0.3384 C.2 1 noname 0.0520 18 C14 0.0727 0.0987 -0.8064 C.2 1 noname 0.0486 19 S1 -1.3283 2.3048 -0.6814 S.3 1 noname -0.1692 20 N4 -1.0743 -0.2001 -1.4244 N.2 1 noname -0.2068 21 C15 -1.9074 0.8538 -1.4384 C.2 1 noname 0.0755 22 H1 5.0322 1.6285 3.6925 H 1 noname 0.0651 23 H2 7.6423 4.8897 4.2175 H 1 noname 0.0634 24 H3 6.5232 6.0678 2.4305 H 1 noname 0.0623 25 H4 2.9170 3.3287 1.5034 H 1 noname 0.1357 26 H5 4.6731 5.0408 1.2625 H 1 noname 0.0639 27 H6 5.2460 -1.3583 1.0346 H 1 noname 0.1062 28 H7 1.2448 2.8668 0.6716 H 1 noname 0.0646 29 H8 1.1237 -1.7252 -0.9584 H 1 noname 0.0668 30 H9 -2.8305 0.8048 -1.8704 H 1 noname 0.0959 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 23 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 26 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 27 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 28 1 26 16 18 1 27 16 29 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 1 32 20 21 2 33 21 30 1 @SUBSTRUCTURE 1 noname 1