@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3650 40 42 1 SMALL USER_CHARGES @ATOM 1 Br1 2.7521 9.7894 2.8410 Br 1 noname -0.0507 2 C1 1.9360 8.3183 3.6371 C.2 1 noname -0.0249 3 C2 1.2880 7.3533 2.8431 C.2 1 noname -0.0323 4 C3 1.9690 8.1624 5.0352 C.2 1 noname -0.0569 5 C4 0.6569 6.2393 3.4381 C.2 1 noname -0.0232 6 C5 1.3609 7.0464 5.6332 C.2 1 noname -0.0547 7 N1 0.0398 5.2633 2.7212 N.3 1 noname 0.0083 8 C6 0.7119 6.0884 4.8362 C.2 1 noname -0.0551 9 C7 -0.7891 5.4344 1.6532 C.2 1 noname 0.0585 10 N2 -1.1012 6.6765 1.1992 N.2 1 noname -0.2177 11 C8 -1.3522 4.3144 1.0052 C.2 1 noname 0.0042 12 C9 -1.9223 6.8865 0.1452 C.2 1 noname 0.0594 13 C10 -2.2063 4.5554 -0.0977 C.2 1 noname 0.0256 14 C11 -1.1162 2.9774 1.3813 C.2 1 noname 0.0263 15 N3 -2.4643 5.8246 -0.4916 N.2 1 noname -0.2356 16 C12 -2.7934 3.4854 -0.7917 C.2 1 noname 0.0109 17 N4 -1.7033 1.9704 0.6883 N.2 1 noname -0.2552 18 C13 -2.5254 2.1724 -0.3726 C.2 1 noname 0.0395 19 N5 -3.0814 1.1374 -1.0376 N.3 1 noname -0.1017 20 C14 -2.8735 -0.2295 -0.7015 C.3 1 noname 0.0590 21 C15 -3.5686 -0.5915 0.6245 C.3 1 noname 0.0612 22 C16 -3.4366 -1.1025 -1.8365 C.3 1 noname 0.0612 23 O1 -3.3826 -1.9705 0.9205 O.3 1 noname -0.3945 24 O2 -2.8206 -0.7624 -3.0725 O.3 1 noname -0.3945 25 H1 1.2769 7.4554 1.8271 H 1 noname 0.0651 26 H2 2.4370 8.8545 5.6232 H 1 noname 0.0634 27 H3 1.3909 6.9314 6.6463 H 1 noname 0.0623 28 H4 0.1748 4.3543 3.0282 H 1 noname 0.1357 29 H5 0.2748 5.2794 5.2813 H 1 noname 0.0639 30 H6 -2.1303 7.8356 -0.1657 H 1 noname 0.1062 31 H7 -0.5083 2.7534 2.1684 H 1 noname 0.0848 32 H8 -3.4064 3.6605 -1.5886 H 1 noname 0.0679 33 H9 -3.6255 1.3325 -1.8166 H 1 noname 0.1301 34 H10 -1.8035 -0.4295 -0.6145 H 1 noname 0.0516 35 H11 -3.1476 -0.0024 1.4385 H 1 noname 0.0580 36 H12 -4.6366 -0.3824 0.5485 H 1 noname 0.0580 37 H13 -3.2386 -2.1525 -1.6215 H 1 noname 0.0580 38 H14 -4.5147 -0.9514 -1.9195 H 1 noname 0.0580 39 H15 -3.7946 -2.2615 1.7606 H 1 noname 0.2100 40 H16 -3.1216 -1.2994 -3.8355 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 29 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 30 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 31 1 26 16 18 1 27 16 32 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 33 1 32 20 21 1 33 20 22 1 34 20 34 1 35 21 23 1 36 21 35 1 37 21 36 1 38 22 24 1 39 22 37 1 40 22 38 1 41 23 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1