@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3668 42 45 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.1755 9.2449 6.0685 Br 1 noname -0.0507 2 C1 0.7523 8.1200 4.9116 C.2 1 noname -0.0249 3 C2 0.0603 7.1470 4.1656 C.2 1 noname -0.0323 4 C3 2.1492 8.2350 4.7836 C.2 1 noname -0.0569 5 C4 0.7552 6.2941 3.2807 C.2 1 noname -0.0232 6 C5 2.8482 7.3781 3.9177 C.2 1 noname -0.0547 7 N1 0.1412 5.3201 2.5627 N.3 1 noname 0.0083 8 C6 2.1542 6.4091 3.1737 C.2 1 noname -0.0551 9 C7 -1.0107 5.4432 1.8468 C.2 1 noname 0.0584 10 N2 -1.6677 6.6312 1.7758 N.2 1 noname -0.2177 11 C8 -1.5368 4.3353 1.1508 C.2 1 noname 0.0037 12 C9 -2.8098 6.7952 1.0689 C.2 1 noname 0.0594 13 C10 -2.7328 4.5273 0.4179 C.2 1 noname 0.0254 14 C11 -0.9528 3.0533 1.1419 C.2 1 noname 0.0261 15 N3 -3.3288 5.7423 0.3989 N.2 1 noname -0.2357 16 C12 -3.3108 3.4634 -0.2929 C.2 1 noname 0.0103 17 N4 -1.5399 2.0504 0.4449 N.2 1 noname -0.2559 18 C13 -2.6858 2.2074 -0.2659 C.2 1 noname 0.0391 19 N5 -3.2318 1.1745 -0.9399 N.3 1 noname -0.1068 20 C14 -2.6589 -0.1243 -0.9468 C.3 1 noname 0.0067 21 C15 -3.5259 -1.0603 -1.8037 C.3 1 noname 0.0309 22 C16 -2.9800 -2.4232 -1.8107 C.2 1 noname -0.0709 23 N6 -1.7731 -2.7882 -2.2556 N.3 1 noname -0.0531 24 C17 -3.6010 -3.5811 -1.3617 C.2 1 noname 0.0034 25 C18 -1.6481 -4.1121 -2.0886 C.2 1 noname -0.0619 26 N7 -2.7661 -4.6171 -1.5396 N.2 1 noname -0.2466 27 H1 -0.9506 7.0511 4.2667 H 1 noname 0.0651 28 H2 2.6632 8.9350 5.3196 H 1 noname 0.0634 29 H3 3.8621 7.4591 3.8297 H 1 noname 0.0623 30 H4 0.5932 4.4632 2.5238 H 1 noname 0.1357 31 H5 2.6721 5.7892 2.5498 H 1 noname 0.0639 32 H6 -3.2728 7.7042 1.0420 H 1 noname 0.1062 33 H7 -0.0919 2.8654 1.6559 H 1 noname 0.0848 34 H8 -4.1738 3.6034 -0.8199 H 1 noname 0.0679 35 H9 -4.0509 1.3235 -1.4368 H 1 noname 0.1296 36 H10 -1.6499 -0.0743 -1.3638 H 1 noname 0.0436 37 H11 -2.6079 -0.5043 0.0751 H 1 noname 0.0436 38 H12 -4.5409 -1.0713 -1.4047 H 1 noname 0.0343 39 H13 -3.5540 -0.6883 -2.8286 H 1 noname 0.0343 40 H14 -1.1031 -2.1961 -2.6326 H 1 noname 0.1534 41 H15 -4.5380 -3.6361 -0.9606 H 1 noname 0.0856 42 H16 -0.8241 -4.6570 -2.3426 H 1 noname 0.1013 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 29 1 12 7 9 1 13 7 30 1 14 8 31 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 32 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 33 1 26 16 18 1 27 16 34 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 35 1 32 20 21 1 33 20 36 1 34 20 37 1 35 21 22 1 36 21 38 1 37 21 39 1 38 22 23 1 39 22 24 2 40 23 25 1 41 23 40 1 42 24 26 1 43 24 41 1 44 25 26 2 45 25 42 1 @SUBSTRUCTURE 1 noname 1