@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442168 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 9.8472 -4.7844 3.1297 O.2 1 noname -0.2674 2 C1 9.9481 -5.8552 3.7697 C.2 1 noname 0.1433 3 N1 9.1161 -6.9172 3.5328 N.3 1 noname -0.1260 4 C2 11.0240 -5.9132 4.7737 C.3 1 noname 0.1084 5 C3 8.1061 -6.9861 2.6269 C.2 1 noname -0.0094 6 C4 9.2351 -8.1580 4.2348 C.3 1 noname 0.0150 7 N2 10.5420 -6.0432 6.1067 N.3 1 noname -0.0202 8 C5 7.5351 -8.2551 2.6529 C.2 1 noname -0.0212 9 C6 7.6051 -6.0201 1.7309 C.2 1 noname -0.0271 10 C7 8.1881 -9.1110 3.6298 C.3 1 noname -0.0125 11 N3 10.8179 -7.0661 6.8597 N.2 1 noname -0.3090 12 C8 9.7960 -5.1472 6.7867 C.2 1 noname -0.0694 13 C9 6.4681 -8.6020 1.8090 C.2 1 noname -0.0288 14 C10 6.5342 -6.3531 0.8790 C.2 1 noname -0.0334 15 C11 10.2499 -6.8871 8.0627 C.2 1 noname 0.0116 16 C12 9.5899 -5.6711 8.0527 C.2 1 noname -0.0136 17 C13 9.3030 -3.8562 6.2958 C.3 1 noname 0.0164 18 C14 5.9451 -7.6400 0.9161 C.2 1 noname -0.0364 19 C15 4.8881 -7.9690 0.0361 C.2 1 noname -0.0097 20 C16 3.7061 -8.6759 0.2772 C.2 1 noname -0.0223 21 C17 4.8511 -7.6589 -1.3266 C.2 1 noname -0.0999 22 C18 3.0881 -9.2208 1.4171 C.2 1 noname 0.0449 23 C19 3.0362 -8.7948 -0.9376 C.2 1 noname 0.0926 24 N4 3.7421 -8.1709 -1.8936 N.3 1 noname -0.0141 25 N5 1.9061 -9.8718 1.2662 N.2 1 noname -0.2686 26 N6 3.5831 -9.0998 2.6561 N.3 1 noname -0.1120 27 N7 1.8562 -9.4487 -1.0436 N.2 1 noname -0.2564 28 C20 3.3761 -8.0728 -3.2625 C.3 1 noname -0.0570 29 C21 1.2941 -9.9997 0.0603 C.2 1 noname 0.0496 30 H1 11.6250 -5.0032 4.7138 H 1 noname 0.0587 31 H2 11.6730 -6.7561 4.5358 H 1 noname 0.0587 32 H3 10.2340 -8.5800 4.1098 H 1 noname 0.0443 33 H4 9.0220 -8.0190 5.2958 H 1 noname 0.0443 34 H5 8.0051 -5.0842 1.6880 H 1 noname 0.0639 35 H6 7.4811 -9.4489 4.3888 H 1 noname 0.0330 36 H7 8.6670 -9.9609 3.1419 H 1 noname 0.0330 37 H8 6.0891 -9.5499 1.8420 H 1 noname 0.0632 38 H9 6.1822 -5.6441 0.2341 H 1 noname 0.0629 39 H10 10.3029 -7.5330 8.8497 H 1 noname 0.0856 40 H11 9.0689 -5.2471 8.8197 H 1 noname 0.0656 41 H12 8.7729 -3.3222 7.0858 H 1 noname 0.0293 42 H13 10.1469 -3.2512 5.9609 H 1 noname 0.0293 43 H14 8.6239 -4.0181 5.4599 H 1 noname 0.0293 44 H15 5.5750 -7.1429 -1.8296 H 1 noname 0.0798 45 H16 3.1050 -9.4908 3.4031 H 1 noname 0.1258 46 H17 4.4010 -8.6058 2.8122 H 1 noname 0.1258 47 H18 4.1210 -7.5098 -3.8274 H 1 noname 0.0436 48 H19 3.2910 -9.0727 -3.6904 H 1 noname 0.0436 49 H20 2.4131 -7.5658 -3.3474 H 1 noname 0.0436 50 H21 0.4062 -10.4967 -0.0116 H 1 noname 0.1062 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 30 1 8 4 31 1 9 5 8 2 10 5 9 1 11 6 10 1 12 6 32 1 13 6 33 1 14 7 11 1 15 7 12 1 16 8 13 1 17 8 10 1 18 9 14 2 19 9 34 1 20 10 35 1 21 10 36 1 22 11 15 2 23 12 16 2 24 12 17 1 25 13 18 2 26 13 37 1 27 14 18 1 28 14 38 1 29 15 16 1 30 15 39 1 31 16 40 1 32 17 41 1 33 17 42 1 34 17 43 1 35 18 19 1 36 19 20 1 37 19 21 2 38 20 22 2 39 20 23 1 40 21 24 1 41 21 44 1 42 22 25 1 43 22 26 1 44 23 27 2 45 23 24 1 46 24 28 1 47 25 29 2 48 26 45 1 49 26 46 1 50 27 29 1 51 28 47 1 52 28 48 1 53 28 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1