@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3627 50 54 1 SMALL USER_CHARGES @ATOM 1 Br1 7.7640 5.6181 -1.8703 Br 1 noname -0.0507 2 C1 6.2110 6.0421 -0.9372 C.2 1 noname -0.0249 3 C2 5.1200 5.1522 -0.9381 C.2 1 noname -0.0324 4 C3 6.1199 7.2561 -0.2302 C.2 1 noname -0.0570 5 C4 3.9399 5.4622 -0.2271 C.2 1 noname -0.0232 6 C5 4.9419 7.5782 0.4648 C.2 1 noname -0.0547 7 N1 2.8519 4.6503 -0.2170 N.3 1 noname 0.0063 8 C6 3.8559 6.6862 0.4618 C.2 1 noname -0.0552 9 C7 2.8458 3.3013 -0.0220 C.2 1 noname 0.0490 10 N2 4.0048 2.6284 0.2029 N.2 1 noname -0.2291 11 C8 1.6298 2.5844 -0.0359 C.2 1 noname -0.0013 12 C9 4.0507 1.2935 0.4100 C.2 1 noname 0.0528 13 C10 1.7047 1.1785 0.1850 C.2 1 noname 0.0567 14 C11 0.3708 3.1934 -0.2599 C.2 1 noname 0.0101 15 N3 2.9007 0.5836 0.3980 N.2 1 noname -0.2392 16 C12 0.5387 0.3855 0.1850 C.2 1 noname 0.0177 17 C13 -0.7712 2.3785 -0.2569 C.2 1 noname 0.0075 18 C14 -0.6993 1.0106 -0.0398 C.2 1 noname -0.0324 19 C15 -2.1132 2.6585 -0.4478 C.2 1 noname 0.0281 20 N4 -1.9553 0.5266 -0.1087 N.3 1 noname -0.0056 21 N5 -2.7882 1.4986 -0.3507 N.2 1 noname -0.2898 22 C16 -2.3654 -0.8282 0.0302 C.3 1 noname -0.0185 23 C17 -2.9344 -1.3461 -1.3006 C.3 1 noname 0.0162 24 N6 -1.9694 -1.1651 -2.4066 N.3 1 noname -0.2970 25 C18 -0.8665 -2.1460 -2.3255 C.3 1 noname 0.0219 26 C19 -2.6575 -1.3040 -3.7055 C.3 1 noname 0.0219 27 C20 0.1263 -1.9049 -3.4715 C.3 1 noname 0.0595 28 C21 -1.6625 -1.0690 -4.8505 C.3 1 noname 0.0595 29 O1 -0.5636 -1.9669 -4.7174 O.3 1 noname -0.3786 30 H1 5.1779 4.2762 -1.4611 H 1 noname 0.0651 31 H2 6.9029 7.9112 -0.2211 H 1 noname 0.0634 32 H3 4.8748 8.4612 0.9718 H 1 noname 0.0623 33 H4 1.9899 5.0823 -0.3150 H 1 noname 0.1357 34 H5 3.0039 6.9313 0.9679 H 1 noname 0.0639 35 H6 4.9427 0.8285 0.5730 H 1 noname 0.1062 36 H7 0.2847 4.1975 -0.4228 H 1 noname 0.0638 37 H8 0.5947 -0.6203 0.3421 H 1 noname 0.0666 38 H9 -2.5192 3.5756 -0.6348 H 1 noname 0.0863 39 H10 -1.5374 -1.4651 0.3413 H 1 noname 0.0503 40 H11 -3.1414 -0.8861 0.7943 H 1 noname 0.0503 41 H12 -3.2024 -2.3990 -1.1986 H 1 noname 0.0447 42 H13 -3.8424 -0.7781 -1.5146 H 1 noname 0.0447 43 H14 -0.3316 -2.0410 -1.3835 H 1 noname 0.0454 44 H15 -1.2596 -3.1609 -2.4005 H 1 noname 0.0454 45 H16 -3.4555 -0.5640 -3.7804 H 1 noname 0.0454 46 H17 -3.0865 -2.3030 -3.8004 H 1 noname 0.0454 47 H18 0.5853 -0.9219 -3.3544 H 1 noname 0.0579 48 H19 0.9032 -2.6689 -3.4484 H 1 noname 0.0579 49 H20 -2.1575 -1.2419 -5.8064 H 1 noname 0.0579 50 H21 -1.3015 -0.0400 -4.8144 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 22 23 1 36 22 39 1 37 22 40 1 38 23 24 1 39 23 41 1 40 23 42 1 41 24 25 1 42 24 26 1 43 25 27 1 44 25 43 1 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 29 1 50 27 47 1 51 27 48 1 52 28 29 1 53 28 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1