@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3658 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 2.6701 9.9934 2.5810 Br 1 noname -0.0507 2 C1 2.0720 8.4084 3.3531 C.2 1 noname -0.0249 3 C2 1.3499 7.4754 2.5841 C.2 1 noname -0.0323 4 C3 2.3429 8.1364 4.7072 C.2 1 noname -0.0569 5 C4 0.8858 6.2744 3.1641 C.2 1 noname -0.0232 6 C5 1.8978 6.9364 5.2853 C.2 1 noname -0.0547 7 N1 0.2087 5.3284 2.4642 N.3 1 noname 0.0083 8 C6 1.1778 6.0084 4.5152 C.2 1 noname -0.0551 9 C7 -0.8152 5.5384 1.5902 C.2 1 noname 0.0585 10 N2 -1.2783 6.7915 1.3412 N.2 1 noname -0.2177 11 C8 -1.4273 4.4475 0.9382 C.2 1 noname 0.0045 12 C9 -2.2994 7.0396 0.4892 C.2 1 noname 0.0594 13 C10 -2.4944 4.7265 0.0532 C.2 1 noname 0.0258 14 C11 -1.0473 3.1044 1.1092 C.2 1 noname 0.0265 15 N3 -2.8955 6.0046 -0.1447 N.2 1 noname -0.2356 16 C12 -3.1465 3.6865 -0.6277 C.2 1 noname 0.0118 17 N4 -1.7034 2.1314 0.4313 N.2 1 noname -0.2544 18 C13 -2.7325 2.3525 -0.4296 C.2 1 noname 0.0404 19 N5 -3.3226 1.2855 -1.0606 N.3 1 noname -0.0984 20 C14 -2.8296 -0.0454 -0.8496 C.3 1 noname 0.0170 21 C15 -4.4317 1.4616 -1.9486 C.3 1 noname -0.0070 22 C16 -1.4896 -0.2754 -1.5746 C.3 1 noname 0.0108 23 N6 -1.5806 0.0466 -3.0156 N.3 1 noname -0.3080 24 C17 -2.3247 -0.9943 -3.7506 C.3 1 noname -0.0136 25 C18 -0.2266 0.1667 -3.5856 C.3 1 noname -0.0136 26 H1 1.1638 7.6644 1.5981 H 1 noname 0.0651 27 H2 2.8659 8.8045 5.2752 H 1 noname 0.0634 28 H3 2.0998 6.7374 6.2663 H 1 noname 0.0623 29 H4 0.4527 4.4064 2.6402 H 1 noname 0.1357 30 H5 0.8617 5.1375 4.9443 H 1 noname 0.0639 31 H6 -2.6155 7.9957 0.3282 H 1 noname 0.1062 32 H7 -0.2843 2.8495 1.7373 H 1 noname 0.0848 33 H8 -3.9146 3.9046 -1.2626 H 1 noname 0.0679 34 H9 -2.6946 -0.2264 0.2184 H 1 noname 0.0448 35 H10 -3.5457 -0.7834 -1.2086 H 1 noname 0.0448 36 H11 -4.7748 0.5095 -2.3546 H 1 noname 0.0398 37 H12 -5.2638 1.9246 -1.4166 H 1 noname 0.0398 38 H13 -4.1367 2.0976 -2.7846 H 1 noname 0.0398 39 H14 -0.7366 0.3616 -1.1085 H 1 noname 0.0443 40 H15 -1.1836 -1.3144 -1.4395 H 1 noname 0.0443 41 H16 -2.3558 -0.7432 -4.8116 H 1 noname 0.0394 42 H17 -1.8428 -1.9653 -3.6285 H 1 noname 0.0394 43 H18 -3.3488 -1.0553 -3.3845 H 1 noname 0.0394 44 H19 -0.2937 0.4127 -4.6466 H 1 noname 0.0394 45 H20 0.3153 0.9658 -3.0785 H 1 noname 0.0394 46 H21 0.3213 -0.7692 -3.4675 H 1 noname 0.0394 @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 36 1 36 21 37 1 37 21 38 1 38 22 23 1 39 22 39 1 40 22 40 1 41 23 24 1 42 23 25 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1