@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3651 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 2.5777 9.9807 2.8446 Br 1 noname -0.0507 2 C1 1.9336 8.4037 3.5967 C.2 1 noname -0.0249 3 C2 1.2406 7.4727 2.8007 C.2 1 noname -0.0323 4 C3 2.1446 8.1357 4.9618 C.2 1 noname -0.0569 5 C4 0.7405 6.2777 3.3648 C.2 1 noname -0.0232 6 C5 1.6665 6.9417 5.5259 C.2 1 noname -0.0547 7 N1 0.0884 5.3317 2.6408 N.3 1 noname 0.0083 8 C6 0.9725 6.0157 4.7289 C.2 1 noname -0.0551 9 C7 -0.8785 5.5417 1.7049 C.2 1 noname 0.0586 10 N2 -1.3046 6.7968 1.4059 N.2 1 noname -0.2176 11 C8 -1.4706 4.4487 1.0369 C.2 1 noname 0.0049 12 C9 -2.2677 7.0449 0.4889 C.2 1 noname 0.0594 13 C10 -2.4747 4.7288 0.0809 C.2 1 noname 0.0260 14 C11 -1.1277 3.1027 1.2579 C.2 1 noname 0.0266 15 N3 -2.8408 6.0089 -0.1630 N.2 1 noname -0.2356 16 C12 -3.1018 3.6858 -0.6190 C.2 1 noname 0.0123 17 N4 -1.7627 2.1287 0.5619 N.2 1 noname -0.2538 18 C13 -2.7328 2.3478 -0.3660 C.2 1 noname 0.0407 19 N5 -3.2999 1.2698 -1.0049 N.3 1 noname -0.0940 20 C14 -4.3520 1.4048 -1.9719 C.3 1 noname 0.0279 21 C15 -2.8510 -0.0591 -0.7069 C.3 1 noname 0.0279 22 C16 -5.7071 1.6599 -1.2929 C.3 1 noname 0.0564 23 C17 -1.4849 -0.3491 -1.3458 C.3 1 noname 0.0564 24 O1 -6.7182 1.7739 -2.2838 O.3 1 noname -0.3949 25 O2 -1.1130 -1.6941 -1.0758 O.3 1 noname -0.3949 26 H1 1.1005 7.6577 1.8067 H 1 noname 0.0651 27 H2 2.6475 8.8017 5.5509 H 1 noname 0.0634 28 H3 1.8245 6.7457 6.5140 H 1 noname 0.0623 29 H4 0.3054 4.4097 2.8459 H 1 noname 0.1357 30 H5 0.6324 5.1487 5.1470 H 1 noname 0.0639 31 H6 -2.5567 8.0039 0.2920 H 1 noname 0.1062 32 H7 -0.4087 2.8468 1.9350 H 1 noname 0.0848 33 H8 -3.8229 3.9079 -1.3060 H 1 noname 0.0679 34 H9 -4.1311 2.2099 -2.6739 H 1 noname 0.0459 35 H10 -4.4451 0.4888 -2.5569 H 1 noname 0.0459 36 H11 -2.7860 -0.2031 0.3741 H 1 noname 0.0459 37 H12 -3.5590 -0.7961 -1.0898 H 1 noname 0.0459 38 H13 -5.9442 0.8249 -0.6318 H 1 noname 0.0577 39 H14 -5.6752 2.5800 -0.7088 H 1 noname 0.0577 40 H15 -1.5480 -0.2041 -2.4249 H 1 noname 0.0577 41 H16 -0.7259 0.3179 -0.9368 H 1 noname 0.0577 42 H17 -7.6173 1.9360 -1.9288 H 1 noname 0.2100 43 H18 -0.2450 -1.9571 -1.4487 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 8 30 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 31 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 32 1 26 16 18 1 27 16 33 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 21 1 32 20 22 1 33 20 34 1 34 20 35 1 35 21 23 1 36 21 36 1 37 21 37 1 38 22 24 1 39 22 38 1 40 22 39 1 41 23 25 1 42 23 40 1 43 23 41 1 44 24 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1