@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3649 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 0.0000 9.5326 5.6051 Br 1 noname -0.0507 2 C1 0.8569 8.1737 4.6651 C.2 1 noname -0.0249 3 C2 0.1039 7.2397 3.9272 C.2 1 noname -0.0323 4 C3 2.2598 8.0717 4.6942 C.2 1 noname -0.0569 5 C4 0.7468 6.2108 3.2063 C.2 1 noname -0.0232 6 C5 2.9047 7.0388 3.9943 C.2 1 noname -0.0547 7 N1 0.0718 5.2679 2.4984 N.3 1 noname 0.0083 8 C6 2.1497 6.1098 3.2583 C.2 1 noname -0.0551 9 C7 -0.9831 5.4769 1.6624 C.2 1 noname 0.0586 10 N2 -1.4722 6.7259 1.4474 N.2 1 noname -0.2177 11 C8 -1.5792 4.3910 0.9875 C.2 1 noname 0.0046 12 C9 -2.5122 6.9730 0.6195 C.2 1 noname 0.0594 13 C10 -2.6642 4.6690 0.1255 C.2 1 noname 0.0258 14 C11 -1.1652 3.0521 1.1155 C.2 1 noname 0.0265 15 N3 -3.0973 5.9430 -0.0313 N.2 1 noname -0.2356 16 C12 -3.3032 3.6331 -0.5743 C.2 1 noname 0.0119 17 N4 -1.8092 2.0842 0.4206 N.2 1 noname -0.2542 18 C13 -2.8582 2.3042 -0.4163 C.2 1 noname 0.0405 19 N5 -3.4313 1.2413 -1.0682 N.3 1 noname -0.0975 20 C14 -2.9414 -0.0905 -0.8561 C.3 1 noname 0.0326 21 C15 -4.5203 1.4223 -1.9801 C.3 1 noname -0.0069 22 C16 -3.3344 -0.6475 0.5258 C.3 1 noname 0.0903 23 O1 -2.8485 -1.9784 0.6398 O.3 1 noname -0.3893 24 C17 -4.8584 -0.6605 0.7128 C.3 1 noname 0.0705 25 O2 -5.1835 -1.2534 1.9629 O.3 1 noname -0.3935 26 H1 -0.9151 7.3038 3.9162 H 1 noname 0.0651 27 H2 2.8177 8.7417 5.2262 H 1 noname 0.0634 28 H3 3.9216 6.9628 4.0203 H 1 noname 0.0623 29 H4 0.4077 4.3610 2.5624 H 1 noname 0.1357 30 H5 2.6276 5.3619 2.7554 H 1 noname 0.0639 31 H6 -2.8502 7.9260 0.4865 H 1 noname 0.1062 32 H7 -0.3863 2.7982 1.7235 H 1 noname 0.0848 33 H8 -4.0852 3.8511 -1.1912 H 1 noname 0.0679 34 H9 -3.3394 -0.7695 -1.6111 H 1 noname 0.0462 35 H10 -1.8544 -0.1045 -0.9511 H 1 noname 0.0462 36 H11 -4.8533 0.4734 -2.4000 H 1 noname 0.0398 37 H12 -5.3663 1.8764 -1.4611 H 1 noname 0.0398 38 H13 -4.2123 2.0714 -2.8021 H 1 noname 0.0398 39 H14 -2.8845 -0.0445 1.3138 H 1 noname 0.0638 40 H15 -3.1005 -2.4153 1.4799 H 1 noname 0.2106 41 H16 -5.2404 0.3604 0.6929 H 1 noname 0.0591 42 H17 -5.3224 -1.2344 -0.0900 H 1 noname 0.0591 43 H18 -6.1445 -1.2924 2.1539 H 1 noname 0.2101 @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 24 1 40 22 39 1 41 23 40 1 42 24 25 1 43 24 41 1 44 24 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1