@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3583 32 35 1 SMALL USER_CHARGES @ATOM 1 Br1 7.9380 4.9340 -0.6158 Br 1 noname -0.0507 2 C1 6.5000 4.8141 0.5601 C.2 1 noname -0.0249 3 C2 5.4580 3.9002 0.3132 C.2 1 noname -0.0324 4 C3 6.4480 5.6401 1.6991 C.2 1 noname -0.0570 5 C4 4.3700 3.7932 1.2062 C.2 1 noname -0.0232 6 C5 5.3590 5.5522 2.5812 C.2 1 noname -0.0547 7 N1 3.3270 2.9443 1.0052 N.3 1 noname 0.0062 8 C6 4.3229 4.6362 2.3332 C.2 1 noname -0.0552 9 C7 3.3999 1.6424 0.6073 C.2 1 noname 0.0482 10 N2 4.6038 1.0524 0.3853 N.2 1 noname -0.2299 11 C8 2.2229 0.8814 0.4333 C.2 1 noname -0.0022 12 C9 4.7298 -0.2354 -0.0055 C.2 1 noname 0.0520 13 C10 2.3818 -0.4724 0.0194 C.2 1 noname 0.0557 14 C11 0.9219 1.4025 0.6444 C.2 1 noname -0.0010 15 N3 3.6187 -0.9833 -0.1845 N.2 1 noname -0.2400 16 C12 1.2598 -1.3033 -0.1835 C.2 1 noname 0.0073 17 C13 -0.1790 0.5585 0.4354 C.2 1 noname -0.0278 18 C14 -0.0161 -0.7633 0.0304 C.2 1 noname -0.0679 19 C15 -1.5440 0.7806 0.5565 C.2 1 noname -0.0385 20 N4 -1.2271 -1.3292 -0.0924 N.3 1 noname -0.0746 21 C16 -2.1671 -0.4182 0.2195 C.2 1 noname -0.1114 22 H1 5.4869 3.3113 -0.5196 H 1 noname 0.0651 23 H2 7.1959 6.3081 1.8902 H 1 noname 0.0634 24 H3 5.3199 6.1552 3.4042 H 1 noname 0.0623 25 H4 2.4449 3.2903 1.2073 H 1 noname 0.1357 26 H5 3.5349 4.5823 2.9802 H 1 noname 0.0639 27 H6 5.6527 -0.6383 -0.1635 H 1 noname 0.1062 28 H7 0.7779 2.3695 0.9394 H 1 noname 0.0637 29 H8 1.3718 -2.2733 -0.4805 H 1 noname 0.0665 30 H9 -2.0011 1.6486 0.8365 H 1 noname 0.0642 31 H10 -1.3971 -2.2451 -0.3624 H 1 noname 0.1522 32 H11 -3.1741 -0.5792 0.2106 H 1 noname 0.0789 @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 2 32 19 30 1 33 20 21 1 34 20 31 1 35 21 32 1 @SUBSTRUCTURE 1 noname 1