@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3635 54 58 1 SMALL USER_CHARGES @ATOM 1 Br1 5.2852 2.5954 4.2984 Br 1 noname -0.0507 2 C1 4.0822 3.5024 3.2044 C.2 1 noname -0.0249 3 C2 2.9912 2.8195 2.6345 C.2 1 noname -0.0324 4 C3 4.2561 4.8754 2.9495 C.2 1 noname -0.0570 5 C4 2.0782 3.4965 1.7956 C.2 1 noname -0.0232 6 C5 3.3411 5.5594 2.1316 C.2 1 noname -0.0547 7 N1 0.9912 2.8975 1.2437 N.3 1 noname 0.0062 8 C6 2.2562 4.8734 1.5616 C.2 1 noname -0.0552 9 C7 0.9412 1.6676 0.6587 C.2 1 noname 0.0482 10 N2 2.0581 0.9007 0.5548 N.2 1 noname -0.2298 11 C8 -0.2757 1.1777 0.1368 C.2 1 noname -0.0021 12 C9 2.0570 -0.3220 -0.0201 C.2 1 noname 0.0520 13 C10 -0.2517 -0.1151 -0.4600 C.2 1 noname 0.0557 14 C11 -1.4897 1.9037 0.1859 C.2 1 noname -0.0008 15 N3 0.9030 -0.8170 -0.5190 N.2 1 noname -0.2400 16 C12 -1.4247 -0.6840 -0.9959 C.2 1 noname 0.0084 17 C13 -2.6437 1.3168 -0.3560 C.2 1 noname -0.0266 18 C14 -2.6227 0.0469 -0.9299 C.2 1 noname -0.0645 19 C15 -3.9426 1.7888 -0.4519 C.2 1 noname -0.0369 20 N4 -3.8667 -0.2609 -1.3538 N.3 1 noname -0.0667 21 C16 -4.6736 0.7859 -1.0808 C.2 1 noname -0.1068 22 C17 -4.2857 -1.4738 -1.9807 C.3 1 noname -0.0610 23 C18 -4.2518 -2.6687 -1.0107 C.3 1 noname -0.0241 24 C19 -5.1498 -2.4207 0.2131 C.3 1 noname -0.0001 25 N5 -5.2788 -3.6306 1.0521 N.3 1 noname -0.2986 26 C20 -4.0159 -3.9255 1.7642 C.3 1 noname 0.0219 27 C21 -6.3598 -3.4225 2.0381 C.3 1 noname 0.0219 28 C22 -4.1850 -5.1674 2.6522 C.3 1 noname 0.0595 29 C23 -6.5248 -4.6714 2.9151 C.3 1 noname 0.0595 30 O1 -5.2809 -4.9744 3.5421 O.3 1 noname -0.3786 31 H1 2.8532 1.8275 2.8335 H 1 noname 0.0651 32 H2 5.0410 5.3844 3.3585 H 1 noname 0.0634 33 H3 3.4641 6.5564 1.9527 H 1 noname 0.0623 34 H4 0.1753 3.4195 1.2297 H 1 noname 0.1357 35 H5 1.5962 5.3805 0.9717 H 1 noname 0.0639 36 H6 2.9189 -0.8660 -0.0760 H 1 noname 0.1062 37 H7 -1.5377 2.8347 0.6029 H 1 noname 0.0637 38 H8 -1.4038 -1.6089 -1.4259 H 1 noname 0.0665 39 H9 -4.2957 2.6898 -0.1269 H 1 noname 0.0642 40 H10 -5.6707 0.8340 -1.2918 H 1 noname 0.0791 41 H11 -5.3057 -1.3708 -2.3556 H 1 noname 0.0473 42 H12 -3.6348 -1.6848 -2.8307 H 1 noname 0.0473 43 H13 -4.6088 -3.5546 -1.5367 H 1 noname 0.0296 44 H14 -3.2268 -2.8436 -0.6887 H 1 noname 0.0296 45 H15 -4.7438 -1.5977 0.8041 H 1 noname 0.0431 46 H16 -6.1377 -2.1337 -0.1517 H 1 noname 0.0431 47 H17 -3.2190 -4.1275 1.0502 H 1 noname 0.0454 48 H18 -3.7280 -3.0765 2.3882 H 1 noname 0.0454 49 H19 -6.1298 -2.5675 2.6761 H 1 noname 0.0454 50 H20 -7.3018 -3.2355 1.5202 H 1 noname 0.0454 51 H21 -4.3710 -6.0403 2.0262 H 1 noname 0.0579 52 H22 -3.2741 -5.3284 3.2302 H 1 noname 0.0579 53 H23 -7.2798 -4.4854 3.6791 H 1 noname 0.0579 54 H24 -6.8398 -5.5133 2.2972 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 32 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 33 1 12 7 9 1 13 7 34 1 14 8 35 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 36 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 37 1 26 16 18 1 27 16 38 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 39 1 33 20 22 1 34 20 21 1 35 21 40 1 36 22 23 1 37 22 41 1 38 22 42 1 39 23 24 1 40 23 43 1 41 23 44 1 42 24 25 1 43 24 45 1 44 24 46 1 45 25 26 1 46 25 27 1 47 26 28 1 48 26 47 1 49 26 48 1 50 27 29 1 51 27 49 1 52 27 50 1 53 28 30 1 54 28 51 1 55 28 52 1 56 29 30 1 57 29 53 1 58 29 54 1 @SUBSTRUCTURE 1 noname 1