@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440904 43 47 1 SMALL USER_CHARGES @ATOM 1 N1 0.6929 -27.3677 1.2129 N.2 1 noname -0.2000 2 C1 -0.5461 -27.2957 0.6459 C.2 1 noname 0.0542 3 C2 1.2029 -28.5558 1.6179 C.2 1 noname 0.1460 4 C3 -1.0372 -26.0376 0.2379 C.2 1 noname 0.0227 5 C4 -1.2862 -28.4977 0.4939 C.2 1 noname 0.0290 6 N2 2.3620 -28.9058 2.1890 N.3 1 noname 0.0622 7 C5 0.4758 -29.7188 1.4660 C.2 1 noname 0.1238 8 C6 -0.3852 -24.8145 0.3420 C.2 1 noname 0.0350 9 C7 -2.2553 -25.7205 -0.3509 C.2 1 noname -0.0454 10 N3 -0.7562 -29.6828 0.9080 N.2 1 noname -0.1794 11 N4 2.3319 -30.1958 2.3741 N.2 1 noname -0.2049 12 C8 3.4280 -28.0227 2.5451 C.3 1 noname 0.0245 13 N5 1.2168 -30.7218 1.9510 N.2 1 noname -0.1104 14 N6 -1.1762 -23.8494 -0.1549 N.2 1 noname -0.2905 15 N7 -2.2794 -24.3934 -0.5619 N.3 1 noname -0.0057 16 C9 4.0540 -27.4276 1.3391 C.2 1 noname -0.0428 17 C10 4.4850 -28.7317 3.4172 C.3 1 noname -0.0402 18 C11 -3.3465 -23.6643 -1.1439 C.3 1 noname -0.0348 19 C12 4.6660 -28.2506 0.3691 C.2 1 noname -0.0320 20 C13 4.0339 -26.0315 1.1411 C.2 1 noname -0.0438 21 C14 5.2550 -27.6885 -0.7799 C.2 1 noname 0.0061 22 C15 4.6179 -25.4604 -0.0028 C.2 1 noname -0.0134 23 C16 5.2289 -26.2834 -0.9638 C.2 1 noname 0.0252 24 C17 5.8760 -28.4815 -1.7639 C.2 1 noname -0.0333 25 N8 5.7969 -25.7393 -2.0708 N.2 1 noname -0.2487 26 C18 6.4530 -27.8824 -2.8959 C.2 1 noname -0.0328 27 C19 6.4009 -26.4853 -3.0288 C.2 1 noname -0.0088 28 H1 -2.2173 -28.4907 0.0750 H 1 noname 0.0863 29 H2 0.5458 -24.6674 0.7331 H 1 noname 0.0863 30 H3 -3.0034 -26.3745 -0.5839 H 1 noname 0.0816 31 H4 2.9999 -27.2316 3.1662 H 1 noname 0.0576 32 H5 5.2720 -28.0296 3.6943 H 1 noname 0.0253 33 H6 4.0109 -29.1037 4.3263 H 1 noname 0.0253 34 H7 4.9260 -29.5727 2.8802 H 1 noname 0.0253 35 H8 -4.1765 -24.3213 -1.4099 H 1 noname 0.0453 36 H9 -3.7005 -22.9162 -0.4328 H 1 noname 0.0453 37 H10 -2.9905 -23.1602 -2.0429 H 1 noname 0.0453 38 H11 4.6769 -29.2636 0.5051 H 1 noname 0.0633 39 H12 3.5899 -25.4254 1.8312 H 1 noname 0.0627 40 H13 4.5959 -24.4493 -0.1338 H 1 noname 0.0645 41 H14 5.9120 -29.4976 -1.6629 H 1 noname 0.0630 42 H15 6.9049 -28.4535 -3.6099 H 1 noname 0.0638 43 H16 6.8149 -26.0323 -3.8438 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 9 2 9 5 10 2 10 5 28 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 10 1 15 8 14 2 16 8 29 1 17 9 15 1 18 9 30 1 19 11 13 2 20 12 16 1 21 12 17 1 22 12 31 1 23 14 15 1 24 15 18 1 25 16 19 2 26 16 20 1 27 17 32 1 28 17 33 1 29 17 34 1 30 18 35 1 31 18 36 1 32 18 37 1 33 19 21 1 34 19 38 1 35 20 22 2 36 20 39 1 37 21 23 1 38 21 24 2 39 22 23 1 40 22 40 1 41 23 25 2 42 24 26 1 43 24 41 1 44 25 27 1 45 26 27 2 46 26 42 1 47 27 43 1 @SUBSTRUCTURE 1 noname 1