@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448092 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 6.3140 -19.4742 1.8646 S 1 noname -0.0395 2 O1 7.5730 -19.7641 2.7897 O.2 1 noname -0.1906 3 O2 4.9539 -20.2962 1.9157 O.2 1 noname -0.1906 4 N1 6.8489 -19.5241 0.2697 N.3 1 noname 0.0988 5 C1 5.8689 -17.7551 2.1477 C.3 1 noname 0.0605 6 C2 7.3239 -20.6431 -0.3202 C.2 1 noname 0.0400 7 C3 7.7548 -20.5820 -1.6571 C.2 1 noname 0.0651 8 C4 7.4038 -21.8771 0.3528 C.2 1 noname -0.0063 9 O3 7.6868 -19.3970 -2.3281 O.3 1 noname -0.2403 10 N2 8.2328 -21.7030 -2.2531 N.2 1 noname -0.2236 11 C5 7.9048 -23.0391 -0.2791 C.2 1 noname -0.0195 12 C6 8.1127 -19.3259 -3.6901 C.3 1 noname 0.0441 13 C7 8.3187 -22.8990 -1.6221 C.2 1 noname 0.0003 14 C8 7.9907 -24.2891 0.4059 C.2 1 noname -0.0193 15 C9 8.2647 -24.3470 1.7940 C.2 1 noname 0.0163 16 C10 7.8047 -25.5130 -0.2809 C.2 1 noname -0.0101 17 C11 8.3496 -25.5800 2.4751 C.2 1 noname 0.0360 18 C12 7.8876 -26.7460 0.3870 C.2 1 noname 0.0020 19 C13 8.6196 -25.6949 3.8611 C.2 1 noname 0.1136 20 C14 8.1595 -26.7850 1.7631 C.2 1 noname 0.0479 21 O4 8.7975 -24.6539 4.5392 O.2 1 noname -0.2690 22 N3 8.6815 -26.9439 4.4492 N.3 1 noname -0.1067 23 N4 8.2355 -27.9519 2.3882 N.2 1 noname -0.2053 24 C15 8.4845 -28.0679 3.6742 C.2 1 noname -0.0199 25 C16 8.9315 -27.0659 5.7853 C.2 1 noname -0.0156 26 N5 8.5315 -29.3159 4.1723 N.3 1 noname -0.1109 27 C17 7.8704 -27.0228 6.7133 C.2 1 noname -0.0260 28 C18 10.2514 -27.2399 6.2503 C.2 1 noname -0.0260 29 C19 8.1264 -27.1508 8.0894 C.2 1 noname -0.0514 30 C20 10.5064 -27.3688 7.6264 C.2 1 noname -0.0514 31 C21 9.4444 -27.3238 8.5455 C.2 1 noname -0.0544 32 H1 6.8159 -18.7091 -0.2532 H 1 noname 0.1504 33 H2 5.0829 -17.4640 1.4517 H 1 noname 0.0440 34 H3 5.5109 -17.6400 3.1707 H 1 noname 0.0440 35 H4 6.7449 -17.1240 1.9957 H 1 noname 0.0440 36 H5 7.0778 -21.9290 1.3179 H 1 noname 0.0648 37 H6 7.9927 -18.3028 -4.0450 H 1 noname 0.0535 38 H7 9.1627 -19.6089 -3.7730 H 1 noname 0.0535 39 H8 7.5067 -19.9899 -4.3090 H 1 noname 0.0535 40 H9 8.7007 -23.6930 -2.1370 H 1 noname 0.0846 41 H10 8.4176 -23.4840 2.3201 H 1 noname 0.0638 42 H11 7.5926 -25.5199 -1.2799 H 1 noname 0.0629 43 H12 7.7466 -27.6140 -0.1318 H 1 noname 0.0645 44 H13 8.7134 -29.4578 5.1144 H 1 noname 0.1268 45 H14 8.3844 -30.0738 3.5863 H 1 noname 0.1268 46 H15 6.9114 -26.8958 6.3864 H 1 noname 0.0639 47 H16 11.0264 -27.2728 5.5874 H 1 noname 0.0639 48 H17 7.3553 -27.1167 8.7565 H 1 noname 0.0623 49 H18 11.4634 -27.4938 7.9585 H 1 noname 0.0623 50 H19 9.6293 -27.4157 9.5446 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 32 1 7 5 33 1 8 5 34 1 9 5 35 1 10 6 7 2 11 6 8 1 12 7 9 1 13 7 10 1 14 8 11 2 15 8 36 1 16 9 12 1 17 10 13 2 18 11 14 1 19 11 13 1 20 12 37 1 21 12 38 1 22 12 39 1 23 13 40 1 24 14 15 2 25 14 16 1 26 15 17 1 27 15 41 1 28 16 18 2 29 16 42 1 30 17 19 1 31 17 20 2 32 18 20 1 33 18 43 1 34 19 21 2 35 19 22 1 36 20 23 1 37 22 24 1 38 22 25 1 39 23 24 2 40 24 26 1 41 25 27 2 42 25 28 1 43 26 44 1 44 26 45 1 45 27 29 1 46 27 46 1 47 28 30 2 48 28 47 1 49 29 31 2 50 29 48 1 51 30 31 1 52 30 49 1 53 31 50 1 @SUBSTRUCTURE 1 noname 1