@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3718 45 48 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.9680 9.6216 3.6116 Br 1 noname -0.0507 2 C1 -1.4651 7.8896 4.0797 C.2 1 noname -0.0249 3 C2 -2.0222 7.0286 3.1157 C.2 1 noname -0.0323 4 C3 -1.2822 7.4346 5.3988 C.2 1 noname -0.0570 5 C4 -2.4123 5.7166 3.4637 C.2 1 noname -0.0232 6 C5 -1.6503 6.1246 5.7489 C.2 1 noname -0.0547 7 N1 -2.9314 4.8346 2.5718 N.3 1 noname 0.0078 8 C6 -2.2084 5.2696 4.7829 C.2 1 noname -0.0552 9 C7 -3.8775 5.0877 1.6248 C.2 1 noname 0.0600 10 N2 -4.4216 6.3268 1.4958 N.2 1 noname -0.2180 11 C8 -4.3216 4.0547 0.7708 C.2 1 noname 0.0184 12 C9 -5.3677 6.6208 0.5748 C.2 1 noname 0.0598 13 C10 -5.3117 4.3887 -0.1841 C.2 1 noname 0.0103 14 C11 -3.8326 2.7327 0.8278 C.2 1 noname -0.0012 15 N3 -5.8038 5.6488 -0.2570 N.2 1 noname -0.2371 16 C12 -5.7818 3.3927 -1.0551 C.2 1 noname 0.0389 17 C13 -4.3397 1.7716 -0.0630 C.2 1 noname 0.0346 18 N4 -5.2868 2.1327 -0.9650 N.2 1 noname -0.2510 19 N5 -3.8817 0.5046 -0.0020 N.3 1 noname -0.1080 20 C14 -4.3488 -0.5263 -0.8579 C.3 1 noname 0.0029 21 C15 -3.6558 -1.8533 -0.5139 C.3 1 noname -0.0239 22 C16 -2.1478 -1.7973 -0.8178 C.3 1 noname -0.0551 23 N6 -1.5038 -3.0063 -0.4298 N.3 1 noname -0.0452 24 C17 -0.5608 -3.1412 0.5192 C.2 1 noname -0.0490 25 C18 -1.7179 -4.2243 -0.9478 C.2 1 noname -0.0717 26 N7 -0.1698 -4.4223 0.6223 N.2 1 noname -0.2423 27 C19 -0.8819 -5.1083 -0.2837 C.2 1 noname 0.0080 28 H1 -2.1423 7.3517 2.1536 H 1 noname 0.0651 29 H2 -0.8782 8.0477 6.1089 H 1 noname 0.0634 30 H3 -1.5123 5.7937 6.7040 H 1 noname 0.0623 31 H4 -2.6274 3.9176 2.6498 H 1 noname 0.1357 32 H5 -2.4694 4.3186 5.0470 H 1 noname 0.0639 33 H6 -5.7488 7.5649 0.5109 H 1 noname 0.1062 34 H7 -3.1196 2.4657 1.5069 H 1 noname 0.0664 35 H8 -6.4948 3.6108 -1.7520 H 1 noname 0.0863 36 H9 -3.2078 0.2857 0.6600 H 1 noname 0.1296 37 H10 -5.4249 -0.6502 -0.7259 H 1 noname 0.0433 38 H11 -4.1449 -0.2702 -1.8989 H 1 noname 0.0433 39 H12 -3.8069 -2.0742 0.5441 H 1 noname 0.0296 40 H13 -4.1119 -2.6473 -1.1079 H 1 noname 0.0296 41 H14 -2.0018 -1.6372 -1.8878 H 1 noname 0.0473 42 H15 -1.7108 -0.9532 -0.2808 H 1 noname 0.0473 43 H16 -0.1918 -2.3771 1.0873 H 1 noname 0.1015 44 H17 -2.3750 -4.4593 -1.6927 H 1 noname 0.0808 45 H18 -0.8179 -6.1113 -0.4566 H 1 noname 0.0853 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 30 1 12 7 9 1 13 7 31 1 14 8 32 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 33 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 34 1 26 16 18 1 27 16 35 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 36 1 32 20 21 1 33 20 37 1 34 20 38 1 35 21 22 1 36 21 39 1 37 21 40 1 38 22 23 1 39 22 41 1 40 22 42 1 41 23 24 1 42 23 25 1 43 24 26 2 44 24 43 1 45 25 27 2 46 25 44 1 47 26 27 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1