@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3636 38 41 1 SMALL USER_CHARGES @ATOM 1 Br1 4.2914 3.7652 5.0810 Br 1 noname -0.0507 2 C1 3.7154 4.0763 3.3380 C.2 1 noname -0.0249 3 C2 2.5382 3.4663 2.8630 C.2 1 noname -0.0324 4 C3 4.4543 4.9234 2.4911 C.2 1 noname -0.0570 5 C4 2.1032 3.6984 1.5441 C.2 1 noname -0.0232 6 C5 4.0183 5.1595 1.1751 C.2 1 noname -0.0547 7 N1 0.9661 3.1224 1.0911 N.3 1 noname 0.0062 8 C6 2.8441 4.5494 0.7031 C.2 1 noname -0.0552 9 C7 0.9040 1.8834 0.5352 C.2 1 noname 0.0482 10 N2 2.0319 1.1355 0.4032 N.2 1 noname -0.2298 11 C8 -0.3270 1.3585 0.0862 C.2 1 noname -0.0021 12 C9 2.0279 -0.1004 -0.1446 C.2 1 noname 0.0520 13 C10 -0.3031 0.0545 -0.4867 C.2 1 noname 0.0557 14 C11 -1.5521 2.0615 0.1813 C.2 1 noname -0.0007 15 N3 0.8628 -0.6264 -0.5826 N.2 1 noname -0.2399 16 C12 -1.4872 -0.5464 -0.9596 C.2 1 noname 0.0089 17 C13 -2.7172 1.4416 -0.2966 C.2 1 noname -0.0262 18 C14 -2.6952 0.1646 -0.8546 C.2 1 noname -0.0625 19 C15 -4.0303 1.8826 -0.3376 C.2 1 noname -0.0363 20 N4 -3.9483 -0.1753 -1.2225 N.3 1 noname -0.0617 21 C16 -4.7663 0.8556 -0.9195 C.2 1 noname -0.1044 22 C17 -4.3574 -1.3963 -1.8375 C.3 1 noname 0.1021 23 C18 -4.2034 -2.5093 -0.9424 C.2 1 noname 0.1441 24 O1 -3.4535 -3.4323 -1.2174 O.2 1 noname -0.2493 25 O2 -4.8785 -2.5502 0.1896 O.3 1 noname -0.2138 26 H1 1.9952 2.8513 3.4721 H 1 noname 0.0651 27 H2 5.3093 5.3725 2.8231 H 1 noname 0.0634 28 H3 4.5553 5.7736 0.5631 H 1 noname 0.0623 29 H4 0.1460 3.6335 1.1642 H 1 noname 0.1357 30 H5 2.5321 4.7235 -0.2528 H 1 noname 0.0639 31 H6 2.8959 -0.6294 -0.2266 H 1 noname 0.1062 32 H7 -1.5982 2.9976 0.5863 H 1 noname 0.0637 33 H8 -1.4682 -1.4803 -1.3706 H 1 noname 0.0665 34 H9 -4.3873 2.7797 -0.0075 H 1 noname 0.0642 35 H10 -5.7734 0.8797 -1.0874 H 1 noname 0.0791 36 H11 -5.4084 -1.3442 -2.1294 H 1 noname 0.0581 37 H12 -3.7634 -1.5612 -2.7385 H 1 noname 0.0581 38 H13 -4.6985 -3.3502 0.7256 H 1 noname 0.2213 @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 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 34 1 33 20 22 1 34 20 21 1 35 21 35 1 36 22 23 1 37 22 36 1 38 22 37 1 39 23 24 2 40 23 25 1 41 25 38 1 @SUBSTRUCTURE 1 noname 1