@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3722 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 3.8641 4.0400 5.9762 Br 1 noname -0.0507 2 C1 3.1691 4.4040 4.2883 C.2 1 noname -0.0249 3 C2 2.0540 3.6881 3.8133 C.2 1 noname -0.0323 4 C3 3.7540 5.3991 3.4833 C.2 1 noname -0.0570 5 C4 1.5270 3.9501 2.5293 C.2 1 noname -0.0232 6 C5 3.2229 5.6782 2.2134 C.2 1 noname -0.0547 7 N1 0.4380 3.3102 2.0294 N.3 1 noname 0.0078 8 C6 2.1109 4.9592 1.7414 C.2 1 noname -0.0552 9 C7 0.1669 1.9772 2.1004 C.2 1 noname 0.0600 10 N2 1.0318 1.1213 2.7045 N.2 1 noname -0.2180 11 C8 -1.0190 1.4623 1.5305 C.2 1 noname 0.0184 12 C9 0.8067 -0.2095 2.7936 C.2 1 noname 0.0598 13 C10 -1.2311 0.0663 1.6405 C.2 1 noname 0.0103 14 C11 -1.9801 2.2593 0.8745 C.2 1 noname -0.0011 15 N3 -0.3242 -0.7235 2.2616 N.2 1 noname -0.2371 16 C12 -2.4001 -0.4895 1.0946 C.2 1 noname 0.0389 17 C13 -3.1321 1.6544 0.3446 C.2 1 noname 0.0346 18 N4 -3.2991 0.3135 0.4736 N.2 1 noname -0.2510 19 N5 -4.0552 2.4135 -0.2822 N.3 1 noname -0.1077 20 C14 -5.2482 1.8735 -0.8282 C.3 1 noname 0.0107 21 C15 -6.0733 2.9996 -1.4701 C.3 1 noname 0.0464 22 C16 -7.3063 2.4867 -1.9950 C.2 1 noname 0.1354 23 O1 -8.3774 2.8817 -1.5640 O.2 1 noname -0.2555 24 O2 -7.2974 1.5857 -2.9580 O.3 1 noname -0.2186 25 H1 1.6180 2.9771 4.4024 H 1 noname 0.0651 26 H2 4.5629 5.9271 3.8154 H 1 noname 0.0634 27 H3 3.6429 6.4042 1.6325 H 1 noname 0.0623 28 H4 -0.1900 3.8572 1.5335 H 1 noname 0.1357 29 H5 1.7309 5.1722 0.8185 H 1 noname 0.0639 30 H6 1.4817 -0.8165 3.2566 H 1 noname 0.1062 31 H7 -1.8501 3.2674 0.7826 H 1 noname 0.0664 32 H8 -2.5752 -1.4924 1.1636 H 1 noname 0.0863 33 H9 -3.8992 3.3675 -0.3582 H 1 noname 0.1296 34 H10 -5.0012 1.1266 -1.5851 H 1 noname 0.0437 35 H11 -5.8333 1.4026 -0.0341 H 1 noname 0.0437 36 H12 -6.2843 3.7626 -0.7201 H 1 noname 0.0385 37 H13 -5.5023 3.4496 -2.2831 H 1 noname 0.0385 38 H14 -8.1924 1.3068 -3.2410 H 1 noname 0.2213 @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 19 1 29 17 18 2 30 19 20 1 31 19 33 1 32 20 21 1 33 20 34 1 34 20 35 1 35 21 22 1 36 21 36 1 37 21 37 1 38 22 23 2 39 22 24 1 40 24 38 1 @SUBSTRUCTURE 1 noname 1