@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440153 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 22.9571 -23.4162 0.8138 S.3 1 noname -0.1944 2 C1 23.5030 -24.9571 0.2338 C.2 1 noname 0.0704 3 C2 24.5120 -22.7851 0.3948 C.2 1 noname 0.0483 4 N1 24.7650 -24.9531 -0.2310 N.2 1 noname -0.2167 5 C3 22.6880 -26.1070 0.2549 C.2 1 noname -0.0263 6 C4 25.3530 -23.7531 -0.1491 C.2 1 noname 0.0336 7 C5 24.8520 -21.3701 0.6038 C.3 1 noname 0.0400 8 C6 21.3749 -26.0380 0.7699 C.2 1 noname -0.0078 9 C7 23.1609 -27.3470 -0.2310 C.2 1 noname -0.0078 10 C8 26.7279 -23.5210 -0.6000 C.3 1 noname 0.0447 11 C9 23.9240 -20.4540 -0.2080 C.3 1 noname -0.0604 12 C10 20.5549 -27.1800 0.7989 C.2 1 noname 0.0025 13 C11 22.3409 -28.4890 -0.2039 C.2 1 noname 0.0025 14 S2 27.7708 -23.0640 0.7999 S.3 1 noname -0.0320 15 C12 21.0368 -28.4069 0.3120 C.2 1 noname 0.0373 16 C13 29.3268 -22.7889 0.0890 C.2 1 noname 0.0777 17 F1 20.2758 -29.4639 0.3391 F 1 noname -0.1640 18 N2 29.5167 -22.9079 -1.2469 N.2 1 noname -0.2615 19 N3 30.3727 -22.4449 0.8770 N.2 1 noname -0.2615 20 C14 30.7267 -22.6928 -1.8128 C.2 1 noname 0.0379 21 C15 31.6036 -22.2199 0.3621 C.2 1 noname 0.0379 22 N4 30.8576 -22.8238 -3.1388 N.3 1 noname -0.1151 23 C16 31.8236 -22.3358 -1.0167 C.2 1 noname -0.0235 24 N5 32.6036 -21.8848 1.1881 N.3 1 noname -0.1151 25 H1 24.7429 -21.1370 1.6639 H 1 noname 0.0322 26 H2 25.8819 -21.1680 0.3079 H 1 noname 0.0322 27 H3 21.0029 -25.1580 1.1299 H 1 noname 0.0631 28 H4 24.1059 -27.4280 -0.6099 H 1 noname 0.0631 29 H5 26.7398 -22.7240 -1.3450 H 1 noname 0.0451 30 H6 27.1228 -24.4330 -1.0499 H 1 noname 0.0451 31 H7 24.2009 -19.4150 -0.0290 H 1 noname 0.0234 32 H8 24.0239 -20.6690 -1.2729 H 1 noname 0.0234 33 H9 22.8869 -20.6020 0.0980 H 1 noname 0.0234 34 H10 19.6079 -27.1139 1.1750 H 1 noname 0.0653 35 H11 22.6969 -29.3769 -0.5599 H 1 noname 0.0653 36 H12 31.7166 -22.6717 -3.5627 H 1 noname 0.1257 37 H13 30.0896 -23.0707 -3.6757 H 1 noname 0.1257 38 H14 32.7446 -22.1687 -1.4247 H 1 noname 0.0689 39 H15 32.4345 -21.8078 2.1402 H 1 noname 0.1257 40 H16 33.4925 -21.7197 0.8371 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 25 1 13 7 26 1 14 8 12 1 15 8 27 1 16 9 13 2 17 9 28 1 18 10 14 1 19 10 29 1 20 10 30 1 21 11 31 1 22 11 32 1 23 11 33 1 24 12 15 2 25 12 34 1 26 13 15 1 27 13 35 1 28 14 16 1 29 15 17 1 30 16 18 2 31 16 19 1 32 18 20 1 33 19 21 2 34 20 22 1 35 20 23 2 36 21 24 1 37 21 23 1 38 22 36 1 39 22 37 1 40 23 38 1 41 24 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1