@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444041 56 58 1 SMALL USER_CHARGES @ATOM 1 N1 4.3344 -5.4200 0.6313 N.2 1 noname -0.2440 2 C1 4.2933 -6.7450 0.3953 C.2 1 noname 0.0848 3 C2 5.3464 -4.8299 1.3153 C.2 1 noname 0.0570 4 N2 5.2993 -7.5160 0.8594 N.2 1 noname -0.2673 5 N3 3.2582 -7.2590 -0.2946 N.3 1 noname -0.0692 6 N4 5.2664 -3.4878 1.4744 N.3 1 noname -0.0997 7 C3 6.4264 -5.6029 1.8214 C.2 1 noname -0.0155 8 C4 6.3354 -6.9889 1.5484 C.2 1 noname 0.0279 9 C5 3.1402 -8.6419 -0.5905 C.3 1 noname 0.0029 10 C6 4.2013 -2.6877 0.9854 C.3 1 noname 0.0043 11 C7 7.5294 -5.0479 2.5534 C.2 1 noname 0.0186 12 C8 1.8611 -8.9069 -1.3975 C.3 1 noname -0.0404 13 C9 4.4503 -1.2056 1.3205 C.3 1 noname -0.0283 14 N5 7.5714 -3.7097 2.8085 N.2 1 noname -0.2427 15 C10 8.6154 -5.8128 3.0485 C.2 1 noname -0.0146 16 C11 0.6030 -8.5789 -0.5784 C.3 1 noname -0.0549 17 C12 5.7393 -0.7016 0.6435 C.3 1 noname -0.0477 18 C13 4.5332 -0.9926 2.8446 C.3 1 noname -0.0477 19 C14 8.5544 -3.0687 3.4866 C.2 1 noname 0.0003 20 C15 9.6574 -5.1918 3.7566 C.2 1 noname -0.0379 21 C16 -0.6610 -8.8939 -1.3874 C.3 1 noname -0.0653 22 C17 5.9682 0.7834 0.9666 C.3 1 noname -0.0377 23 C18 4.7642 0.4924 3.1657 C.3 1 noname -0.0377 24 C19 9.6344 -3.8086 3.9826 C.2 1 noname -0.0291 25 C20 6.0492 0.9935 2.4877 C.3 1 noname 0.0040 26 N6 6.2242 2.4185 2.7708 N.3 1 noname -0.3277 27 H1 2.5662 -6.6549 -0.6025 H 1 noname 0.1312 28 H2 5.9753 -3.0348 1.9504 H 1 noname 0.1296 29 H3 7.0543 -7.6359 1.8655 H 1 noname 0.0848 30 H4 3.9992 -8.9629 -1.1815 H 1 noname 0.0433 31 H5 3.1082 -9.2189 0.3355 H 1 noname 0.0433 32 H6 3.2622 -3.0047 1.4435 H 1 noname 0.0435 33 H7 4.1232 -2.7987 -0.0975 H 1 noname 0.0435 34 H8 1.8751 -8.3018 -2.3055 H 1 noname 0.0279 35 H9 1.8391 -9.9609 -1.6775 H 1 noname 0.0279 36 H10 3.6092 -0.6276 0.9355 H 1 noname 0.0316 37 H11 8.6684 -6.8198 2.9045 H 1 noname 0.0645 38 H12 0.5990 -9.1739 0.3356 H 1 noname 0.0264 39 H13 0.6019 -7.5198 -0.3144 H 1 noname 0.0264 40 H14 5.6522 -0.8215 -0.4364 H 1 noname 0.0270 41 H15 6.5953 -1.2795 0.9966 H 1 noname 0.0270 42 H16 5.3552 -1.5775 3.2577 H 1 noname 0.0270 43 H17 3.6002 -1.3165 3.3066 H 1 noname 0.0270 44 H18 8.5053 -2.0606 3.6336 H 1 noname 0.0839 45 H19 10.4354 -5.7497 4.1086 H 1 noname 0.0623 46 H20 -1.5421 -8.6628 -0.7883 H 1 noname 0.0230 47 H21 -0.6770 -8.2918 -2.2964 H 1 noname 0.0230 48 H22 -0.6741 -9.9508 -1.6524 H 1 noname 0.0230 49 H23 5.1441 1.3715 0.5606 H 1 noname 0.0282 50 H24 6.9002 1.1105 0.5046 H 1 noname 0.0282 51 H25 4.8542 0.6145 4.2458 H 1 noname 0.0282 52 H26 3.9131 1.0745 2.8117 H 1 noname 0.0282 53 H27 10.3874 -3.3516 4.4967 H 1 noname 0.0638 54 H28 6.9052 0.4445 2.8828 H 1 noname 0.0462 55 H29 6.3301 2.5076 3.7829 H 1 noname 0.1186 56 H30 7.1142 2.6966 2.3528 H 1 noname 0.1186 @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 27 1 10 6 10 1 11 6 28 1 12 7 11 1 13 7 8 1 14 8 29 1 15 9 12 1 16 9 30 1 17 9 31 1 18 10 13 1 19 10 32 1 20 10 33 1 21 11 14 2 22 11 15 1 23 12 16 1 24 12 34 1 25 12 35 1 26 13 17 1 27 13 18 1 28 13 36 1 29 14 19 1 30 15 20 2 31 15 37 1 32 16 21 1 33 16 38 1 34 16 39 1 35 17 22 1 36 17 40 1 37 17 41 1 38 18 23 1 39 18 42 1 40 18 43 1 41 19 24 2 42 19 44 1 43 20 24 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 25 1 49 22 49 1 50 22 50 1 51 23 25 1 52 23 51 1 53 23 52 1 54 24 53 1 55 25 26 1 56 25 54 1 57 26 55 1 58 26 56 1 @SUBSTRUCTURE 1 noname 1