@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444063 50 52 1 SMALL USER_CHARGES @ATOM 1 N1 30.5846 -4.4845 0.4478 N.2 1 noname -0.2437 2 C1 30.4466 -5.8085 0.2308 C.2 1 noname 0.0849 3 C2 31.5866 -3.9604 1.1948 C.2 1 noname 0.0572 4 N2 31.3466 -6.6475 0.7779 N.2 1 noname -0.2670 5 N3 29.4385 -6.3024 -0.5110 N.3 1 noname -0.0692 6 N4 31.5956 -2.6093 1.3279 N.3 1 noname -0.0977 7 C3 32.5596 -4.8104 1.7879 C.2 1 noname -0.0152 8 C4 32.3726 -6.1894 1.5309 C.2 1 noname 0.0279 9 C5 28.4544 -5.4744 -1.1090 C.3 1 noname 0.0029 10 C6 30.6275 -1.7373 0.7549 C.3 1 noname 0.0152 11 C7 33.6537 -4.3333 2.5860 C.2 1 noname 0.0186 12 C8 27.4523 -6.3423 -1.8830 C.3 1 noname -0.0404 13 C9 29.2634 -1.8632 1.4600 C.3 1 noname -0.0247 14 C10 31.1285 -0.2912 0.8960 C.3 1 noname -0.0247 15 N5 33.8086 -2.9962 2.7940 N.2 1 noname -0.2427 16 C11 34.6177 -5.1773 3.1911 C.2 1 noname -0.0145 17 C12 26.3742 -5.4642 -2.5360 C.3 1 noname -0.0549 18 C13 28.2793 -0.8301 0.8931 C.3 1 noname -0.0033 19 C14 30.0824 0.6868 0.3410 C.3 1 noname -0.0033 20 C15 34.7986 -2.4252 3.5241 C.2 1 noname 0.0003 21 C16 35.6597 -4.6312 3.9561 C.2 1 noname -0.0379 22 C17 25.3811 -6.3272 -3.3220 C.3 1 noname -0.0653 23 N6 28.8043 0.5349 1.0521 N.3 1 noname -0.3165 24 C18 35.7596 -3.2442 4.1282 C.2 1 noname -0.0291 25 H1 29.3854 -7.2614 -0.6370 H 1 noname 0.1312 26 H2 32.3176 -2.2023 1.8260 H 1 noname 0.1299 27 H3 33.0115 -6.8864 1.9090 H 1 noname 0.0848 28 H4 28.9304 -4.7733 -1.7980 H 1 noname 0.0433 29 H5 27.9233 -4.9143 -0.3359 H 1 noname 0.0433 30 H6 30.5115 -1.9602 -0.3080 H 1 noname 0.0469 31 H7 27.9823 -6.8993 -2.6580 H 1 noname 0.0279 32 H8 26.9782 -7.0443 -1.1969 H 1 noname 0.0279 33 H9 29.3884 -1.6922 2.5311 H 1 noname 0.0295 34 H10 28.8524 -2.8602 1.3071 H 1 noname 0.0295 35 H11 31.3085 -0.0641 1.9481 H 1 noname 0.0295 36 H12 32.0595 -0.1721 0.3420 H 1 noname 0.0295 37 H13 34.5786 -6.1903 3.0901 H 1 noname 0.0645 38 H14 25.8362 -4.9142 -1.7629 H 1 noname 0.0264 39 H15 26.8462 -4.7542 -3.2170 H 1 noname 0.0264 40 H16 28.1003 -1.0361 -0.1638 H 1 noname 0.0428 41 H17 27.3343 -0.9091 1.4302 H 1 noname 0.0428 42 H18 29.9364 0.5039 -0.7249 H 1 noname 0.0428 43 H19 30.4424 1.7069 0.4760 H 1 noname 0.0428 44 H20 34.8415 -1.4111 3.6291 H 1 noname 0.0839 45 H21 36.3486 -5.2462 4.3902 H 1 noname 0.0623 46 H22 24.6221 -5.6882 -3.7739 H 1 noname 0.0230 47 H23 25.9061 -6.8712 -4.1079 H 1 noname 0.0230 48 H24 24.8971 -7.0382 -2.6509 H 1 noname 0.0230 49 H25 28.9983 0.6669 2.0472 H 1 noname 0.1222 50 H26 36.5146 -2.8391 4.6822 H 1 noname 0.0638 @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 2 8 5 9 1 9 5 25 1 10 6 10 1 11 6 26 1 12 7 11 1 13 7 8 1 14 8 27 1 15 9 12 1 16 9 28 1 17 9 29 1 18 10 13 1 19 10 14 1 20 10 30 1 21 11 15 2 22 11 16 1 23 12 17 1 24 12 31 1 25 12 32 1 26 13 18 1 27 13 33 1 28 13 34 1 29 14 19 1 30 14 35 1 31 14 36 1 32 15 20 1 33 16 21 2 34 16 37 1 35 17 22 1 36 17 38 1 37 17 39 1 38 18 23 1 39 18 40 1 40 18 41 1 41 19 23 1 42 19 42 1 43 19 43 1 44 20 24 2 45 20 44 1 46 21 24 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 24 50 1 @SUBSTRUCTURE 1 noname 1