@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3634 51 55 1 SMALL USER_CHARGES @ATOM 1 Br1 3.1257 5.7207 5.0044 Br 1 noname -0.0507 2 C1 3.1786 4.9848 3.2954 C.2 1 noname -0.0249 3 C2 2.0826 4.2468 2.8085 C.2 1 noname -0.0324 4 C3 4.3146 5.1648 2.4845 C.2 1 noname -0.0570 5 C4 2.1165 3.6789 1.5206 C.2 1 noname -0.0232 6 C5 4.3505 4.6149 1.1926 C.2 1 noname -0.0547 7 N1 1.0165 3.0030 1.0987 N.3 1 noname 0.0062 8 C6 3.2545 3.8790 0.7097 C.2 1 noname -0.0552 9 C7 0.9924 1.8111 0.4397 C.2 1 noname 0.0482 10 N2 2.1444 1.1571 0.1428 N.2 1 noname -0.2298 11 C8 -0.2405 1.2311 0.0668 C.2 1 noname -0.0021 12 C9 2.1673 -0.0307 -0.5030 C.2 1 noname 0.0520 13 C10 -0.1896 -0.0177 -0.6151 C.2 1 noname 0.0557 14 C11 -1.4945 1.8302 0.3398 C.2 1 noname -0.0008 15 N3 1.0023 -0.6036 -0.8750 N.2 1 noname -0.2400 16 C12 -1.3736 -0.6606 -1.0310 C.2 1 noname 0.0085 17 C13 -2.6575 1.1703 -0.0840 C.2 1 noname -0.0266 18 C14 -2.6076 -0.0455 -0.7630 C.2 1 noname -0.0643 19 C15 -3.9946 1.5113 0.0470 C.2 1 noname -0.0369 20 N4 -3.8667 -0.4355 -1.0559 N.3 1 noname -0.0661 21 C16 -4.7166 0.4914 -0.5639 C.2 1 noname -0.1066 22 C17 -4.2577 -1.6104 -1.7639 C.3 1 noname -0.0539 23 C18 -3.8788 -1.5084 -3.2528 C.3 1 noname 0.0146 24 N5 -4.5698 -2.5343 -4.0608 N.3 1 noname -0.2971 25 C19 -4.0659 -3.8902 -3.7557 C.3 1 noname 0.0219 26 C20 -4.3679 -2.2433 -5.4957 C.3 1 noname 0.0219 27 C21 -4.7929 -4.9292 -4.6216 C.3 1 noname 0.0595 28 C22 -5.0999 -3.2852 -6.3537 C.3 1 noname 0.0595 29 O1 -4.6490 -4.5891 -5.9985 O.3 1 noname -0.3786 30 H1 1.2546 4.1179 3.3926 H 1 noname 0.0651 31 H2 5.1165 5.6988 2.8246 H 1 noname 0.0634 32 H3 5.1714 4.7519 0.6027 H 1 noname 0.0623 33 H4 0.1595 3.3900 1.3337 H 1 noname 0.1357 34 H5 3.2854 3.4960 -0.2352 H 1 noname 0.0639 35 H6 3.0553 -0.4886 -0.7070 H 1 noname 0.1062 36 H7 -1.5626 2.7233 0.8299 H 1 noname 0.0637 37 H8 -1.3346 -1.5565 -1.5169 H 1 noname 0.0665 38 H9 -4.3746 2.3434 0.4990 H 1 noname 0.0642 39 H10 -5.7337 0.4564 -0.6369 H 1 noname 0.0791 40 H11 -3.7748 -2.4794 -1.3148 H 1 noname 0.0485 41 H12 -5.3387 -1.7454 -1.6968 H 1 noname 0.0485 42 H13 -4.1788 -0.5203 -3.6077 H 1 noname 0.0447 43 H14 -2.7978 -1.6053 -3.3688 H 1 noname 0.0447 44 H15 -4.2490 -4.1322 -2.7087 H 1 noname 0.0454 45 H16 -2.9939 -3.9472 -3.9526 H 1 noname 0.0454 46 H17 -3.3040 -2.2642 -5.7396 H 1 noname 0.0454 47 H18 -4.7669 -1.2553 -5.7326 H 1 noname 0.0454 48 H19 -4.3640 -5.9161 -4.4456 H 1 noname 0.0579 49 H20 -5.8510 -4.9481 -4.3576 H 1 noname 0.0579 50 H21 -6.1749 -3.2091 -6.1836 H 1 noname 0.0579 51 H22 -4.8900 -3.1031 -7.4076 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 32 1 12 7 9 1 13 7 33 1 14 8 34 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 35 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 36 1 26 16 18 1 27 16 37 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 38 1 33 20 22 1 34 20 21 1 35 21 39 1 36 22 23 1 37 22 40 1 38 22 41 1 39 23 24 1 40 23 42 1 41 23 43 1 42 24 25 1 43 24 26 1 44 25 27 1 45 25 44 1 46 25 45 1 47 26 28 1 48 26 46 1 49 26 47 1 50 27 29 1 51 27 48 1 52 27 49 1 53 28 29 1 54 28 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1