@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440896 45 49 1 SMALL USER_CHARGES @ATOM 1 N1 7.0411 -13.5918 -6.2570 N.1 1 noname -0.1840 2 C1 7.6280 -13.6647 -5.2729 C.1 1 noname 0.0607 3 C2 8.2920 -13.7467 -4.1568 C.2 1 noname 0.0031 4 C3 8.1149 -14.8547 -3.3027 C.2 1 noname 0.0114 5 C4 9.1910 -12.7256 -3.7968 C.2 1 noname -0.0062 6 C5 8.8269 -14.9657 -2.0817 C.2 1 noname -0.0151 7 C6 9.9030 -12.8136 -2.5907 C.2 1 noname -0.0389 8 C7 8.6729 -16.0746 -1.1996 C.2 1 noname 0.0457 9 C8 9.7189 -13.9186 -1.7456 C.2 1 noname -0.0205 10 N2 9.1709 -15.9916 0.0684 N.2 1 noname -0.2516 11 C9 8.0378 -17.2936 -1.5525 C.2 1 noname 0.0427 12 N3 9.0768 -16.9756 0.9225 N.3 1 noname -0.0313 13 C10 7.9408 -18.3486 -0.6264 C.2 1 noname 0.0386 14 C11 8.4928 -18.1436 0.6406 C.2 1 noname 0.0327 15 C12 9.5128 -17.0666 2.1846 C.2 1 noname 0.0107 16 N4 8.5617 -18.9496 1.7096 N.2 1 noname -0.1570 17 N5 9.1818 -18.2896 2.6426 N.2 1 noname -0.1640 18 C13 10.2228 -16.0095 2.9327 C.3 1 noname 0.0803 19 C14 11.4628 -15.5985 2.2257 C.2 1 noname -0.0479 20 C15 10.5208 -16.4315 4.3868 C.3 1 noname -0.0513 21 C16 11.5787 -14.2884 1.7157 C.2 1 noname -0.0322 22 C17 12.5288 -16.5044 2.0297 C.2 1 noname -0.0440 23 C18 12.7277 -13.8903 1.0047 C.2 1 noname 0.0060 24 C19 13.6838 -16.1154 1.3297 C.2 1 noname -0.0142 25 C20 13.7857 -14.8133 0.8118 C.2 1 noname 0.0281 26 C21 12.8597 -12.5972 0.4648 C.2 1 noname -0.0304 27 N6 14.8907 -14.4343 0.1208 N.2 1 noname -0.2486 28 C22 14.0177 -12.2422 -0.2461 C.2 1 noname -0.0327 29 C23 15.0377 -13.1922 -0.4060 C.2 1 noname -0.0060 30 H1 7.4509 -15.5837 -3.5717 H 1 noname 0.0643 31 H2 9.3360 -11.9146 -4.4028 H 1 noname 0.0636 32 H3 10.5560 -12.0745 -2.3286 H 1 noname 0.0623 33 H4 10.2549 -13.9555 -0.8765 H 1 noname 0.0629 34 H5 7.6528 -17.4326 -2.4855 H 1 noname 0.0647 35 H6 7.4897 -19.2306 -0.8704 H 1 noname 0.0661 36 H7 9.5387 -15.1604 2.9877 H 1 noname 0.0430 37 H8 11.0287 -15.6194 4.9109 H 1 noname 0.0241 38 H9 9.5847 -16.6474 4.9058 H 1 noname 0.0241 39 H10 11.1517 -17.3215 4.4118 H 1 noname 0.0241 40 H11 10.8097 -13.6283 1.8488 H 1 noname 0.0632 41 H12 12.4617 -17.4564 2.3908 H 1 noname 0.0626 42 H13 14.4437 -16.7823 1.1918 H 1 noname 0.0645 43 H14 12.1146 -11.9091 0.5818 H 1 noname 0.0630 44 H15 14.1166 -11.3061 -0.6401 H 1 noname 0.0638 45 H16 15.8867 -12.9521 -0.9190 H 1 noname 0.0839 @BOND 1 1 2 3 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 4 30 1 7 5 7 2 8 5 31 1 9 6 8 1 10 6 9 2 11 7 9 1 12 7 32 1 13 8 10 2 14 8 11 1 15 9 33 1 16 10 12 1 17 11 13 2 18 11 34 1 19 12 14 1 20 12 15 1 21 13 14 1 22 13 35 1 23 14 16 2 24 15 17 2 25 15 18 1 26 16 17 1 27 18 19 1 28 18 20 1 29 18 36 1 30 19 21 2 31 19 22 1 32 20 37 1 33 20 38 1 34 20 39 1 35 21 23 1 36 21 40 1 37 22 24 2 38 22 41 1 39 23 25 1 40 23 26 2 41 24 25 1 42 24 42 1 43 25 27 2 44 26 28 1 45 26 43 1 46 27 29 1 47 28 29 2 48 28 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1