@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443954 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 28.5828 -3.9342 -0.6251 S 1 noname -0.0613 2 O1 29.7467 -4.7981 0.0268 O.2 1 noname -0.1932 3 O2 28.4568 -2.3542 -0.5051 O.2 1 noname -0.1932 4 N1 27.1089 -4.6651 -0.2591 N.3 1 noname 0.0110 5 C1 28.7518 -4.2441 -2.3890 C.3 1 noname 0.0604 6 C2 25.9069 -3.9111 -0.2011 C.3 1 noname 0.0294 7 C3 27.0208 -6.0730 -0.0971 C.3 1 noname 0.0294 8 C4 24.9109 -4.4750 -1.2260 C.3 1 noname 0.0173 9 C5 26.0128 -6.6399 -1.1109 C.3 1 noname 0.0173 10 N2 24.7978 -5.8899 -1.0429 N.3 1 noname -0.1357 11 C6 23.5998 -6.4738 -0.7609 C.2 1 noname -0.0434 12 C7 22.4878 -6.2568 -1.5978 C.2 1 noname -0.0377 13 C8 23.4488 -7.2777 0.3850 C.2 1 noname -0.0764 14 C9 21.2259 -6.8027 -1.2848 C.2 1 noname -0.0008 15 C10 22.1998 -7.8356 0.7030 C.2 1 noname -0.0475 16 O3 20.1119 -6.5926 -2.0517 O.3 1 noname -0.2731 17 C11 21.0848 -7.5856 -0.1168 C.2 1 noname -0.0331 18 C12 20.1168 -5.7646 -3.2166 C.3 1 noname 0.0424 19 N3 19.8778 -8.0795 0.2531 N.3 1 noname 0.0341 20 C13 18.8728 -7.3025 0.7202 C.2 1 noname 0.0829 21 N4 19.0238 -5.9575 0.8652 N.2 1 noname -0.2231 22 N5 17.6848 -7.8754 1.0542 N.2 1 noname -0.2578 23 C14 18.0108 -5.1885 1.3262 C.2 1 noname 0.0807 24 C15 16.6348 -7.1524 1.5262 C.2 1 noname 0.0161 25 N6 17.9607 -3.8536 1.5512 N.3 1 noname -0.0051 26 C16 16.7988 -5.7704 1.6713 C.2 1 noname -0.0228 27 C17 18.9666 -2.9365 1.3393 C.2 1 noname -0.0237 28 C18 16.7227 -3.5925 2.0432 C.2 1 noname -0.0951 29 C19 15.9708 -4.7614 2.1243 C.2 1 noname -0.0282 30 C20 19.0635 -1.7665 2.1313 C.2 1 noname -0.0546 31 C21 19.9415 -3.1284 0.3304 C.2 1 noname -0.0546 32 C22 20.0974 -0.8346 1.9314 C.2 1 noname -0.0619 33 C23 20.9774 -2.2015 0.1285 C.2 1 noname -0.0619 34 C24 21.0553 -1.0535 0.9305 C.2 1 noname -0.0849 35 H1 27.9188 -3.7821 -2.9189 H 1 noname 0.0440 36 H2 29.6906 -3.8190 -2.7419 H 1 noname 0.0440 37 H3 28.7477 -5.3180 -2.5690 H 1 noname 0.0440 38 H4 25.4808 -3.9921 0.7998 H 1 noname 0.0458 39 H5 26.0958 -2.8611 -0.4220 H 1 noname 0.0458 40 H6 26.6798 -6.2979 0.9148 H 1 noname 0.0458 41 H7 27.9927 -6.5389 -0.2560 H 1 noname 0.0458 42 H8 25.2828 -4.2740 -2.2308 H 1 noname 0.0448 43 H9 23.9549 -3.9620 -1.0989 H 1 noname 0.0448 44 H10 26.4297 -6.5448 -2.1138 H 1 noname 0.0448 45 H11 25.8567 -7.7008 -0.9029 H 1 noname 0.0448 46 H12 22.5998 -5.6828 -2.4337 H 1 noname 0.0667 47 H13 24.2447 -7.4437 1.0020 H 1 noname 0.0639 48 H14 22.0977 -8.3996 1.5470 H 1 noname 0.0640 49 H15 19.1078 -5.7276 -3.6275 H 1 noname 0.0535 50 H16 20.4297 -4.7507 -2.9585 H 1 noname 0.0535 51 H17 20.7897 -6.1776 -3.9694 H 1 noname 0.0535 52 H18 19.7348 -9.0364 0.2072 H 1 noname 0.1374 53 H19 15.7548 -7.6073 1.7703 H 1 noname 0.0848 54 H20 16.3757 -2.6705 2.3113 H 1 noname 0.0796 55 H21 15.0098 -4.8523 2.4553 H 1 noname 0.0644 56 H22 18.3875 -1.5945 2.8753 H 1 noname 0.0642 57 H23 19.8994 -3.9473 -0.2764 H 1 noname 0.0642 58 H24 20.1534 -0.0016 2.5174 H 1 noname 0.0623 59 H25 21.6713 -2.3634 -0.6024 H 1 noname 0.0623 60 H26 21.8082 -0.3795 0.7865 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 7 1 7 5 35 1 8 5 36 1 9 5 37 1 10 6 8 1 11 6 38 1 12 6 39 1 13 7 9 1 14 7 40 1 15 7 41 1 16 8 10 1 17 8 42 1 18 8 43 1 19 9 10 1 20 9 44 1 21 9 45 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 46 1 27 13 15 2 28 13 47 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 48 1 33 16 18 1 34 17 19 1 35 18 49 1 36 18 50 1 37 18 51 1 38 19 20 1 39 19 52 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 1 45 23 26 2 46 24 26 1 47 24 53 1 48 25 27 1 49 25 28 1 50 26 29 1 51 27 30 2 52 27 31 1 53 28 29 2 54 28 54 1 55 29 55 1 56 30 32 1 57 30 56 1 58 31 33 2 59 31 57 1 60 32 34 2 61 32 58 1 62 33 34 1 63 33 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1