@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444102 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 11.2566 -0.5383 6.5634 S 1 noname 0.0447 2 O1 10.4726 -0.3173 7.9284 O.2 1 noname -0.1570 3 O2 11.7446 0.6116 5.5794 O.2 1 noname -0.1570 4 O3 10.4006 -1.6782 5.6485 O.3 1 noname -0.0985 5 C1 12.7585 -1.4123 7.0274 C.3 1 noname 0.0716 6 C2 9.1986 -1.3542 5.1025 C.2 1 noname 0.0368 7 C3 8.5436 -2.3501 4.3486 C.2 1 noname 0.0565 8 C4 8.5966 -0.0812 5.2616 C.2 1 noname 0.0128 9 C5 7.3025 -2.0491 3.7687 C.2 1 noname 0.0664 10 C6 7.3485 0.2057 4.6717 C.2 1 noname 0.0136 11 O4 6.4835 -2.8051 3.0127 O.3 1 noname -0.3259 12 C7 6.7185 -0.8001 3.9247 C.2 1 noname 0.0515 13 C8 5.4135 -2.0170 2.7147 C.2 1 noname 0.1226 14 N1 5.5525 -0.7920 3.2687 N.2 1 noname -0.1849 15 C9 4.3185 -2.4430 1.9268 C.2 1 noname 0.0080 16 C10 3.2204 -1.6109 1.6149 C.2 1 noname 0.0684 17 C11 4.2964 -3.7589 1.4148 C.2 1 noname 0.0166 18 N2 2.2074 -2.0858 0.8539 N.2 1 noname -0.2529 19 N3 3.1064 -0.3399 2.0329 N.3 1 noname -0.1095 20 C12 3.2314 -4.2438 0.6219 C.2 1 noname -0.0273 21 C13 2.1783 -3.3448 0.3580 C.2 1 noname 0.0296 22 C14 3.2213 -5.5718 0.1169 C.2 1 noname 0.0130 23 C15 2.2713 -6.1797 -0.7009 C.2 1 noname 0.0297 24 C16 4.1563 -6.5817 0.3230 C.2 1 noname -0.0662 25 N4 2.6342 -7.4486 -0.9459 N.2 1 noname -0.2932 26 N5 3.7532 -7.6816 -0.3349 N.3 1 noname -0.0213 27 C17 4.4422 -8.9265 -0.3638 C.3 1 noname -0.0220 28 C18 3.5552 -10.0435 0.2141 C.3 1 noname -0.0199 29 C19 4.8421 -9.2845 -1.8058 C.3 1 noname -0.0199 30 C20 4.2781 -11.3944 0.1081 C.3 1 noname -0.0030 31 C21 5.5151 -10.6644 -1.8367 C.3 1 noname -0.0030 32 N6 4.6081 -11.6874 -1.2947 N.3 1 noname -0.3165 33 H1 13.2975 -1.7082 6.1275 H 1 noname 0.0451 34 H2 13.3855 -0.7562 7.6294 H 1 noname 0.0451 35 H3 12.4975 -2.2982 7.6045 H 1 noname 0.0451 36 H4 8.9625 -3.2721 4.2246 H 1 noname 0.0679 37 H5 9.0635 0.6437 5.8066 H 1 noname 0.0651 38 H6 6.9145 1.1228 4.7847 H 1 noname 0.0647 39 H7 5.0794 -4.3798 1.6269 H 1 noname 0.0638 40 H8 2.3274 0.1790 1.7830 H 1 noname 0.1258 41 H9 3.8003 0.0581 2.5820 H 1 noname 0.1258 42 H10 1.3763 -3.6257 -0.2079 H 1 noname 0.0846 43 H11 1.4253 -5.7397 -1.0638 H 1 noname 0.0863 44 H12 5.0072 -6.5086 0.8800 H 1 noname 0.0816 45 H13 5.3521 -8.8665 0.2381 H 1 noname 0.0527 46 H14 2.6192 -10.0954 -0.3438 H 1 noname 0.0299 47 H15 3.3351 -9.8304 1.2601 H 1 noname 0.0299 48 H16 3.9541 -9.3054 -2.4397 H 1 noname 0.0299 49 H17 5.5350 -8.5344 -2.1877 H 1 noname 0.0299 50 H18 5.1891 -11.3713 0.7082 H 1 noname 0.0428 51 H19 3.6241 -12.1783 0.4902 H 1 noname 0.0428 52 H20 5.7590 -10.9184 -2.8687 H 1 noname 0.0428 53 H21 6.4370 -10.6374 -1.2527 H 1 noname 0.0428 54 H22 5.1160 -12.5743 -1.3046 H 1 noname 0.1222 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 33 1 7 5 34 1 8 5 35 1 9 6 7 2 10 6 8 1 11 7 9 1 12 7 36 1 13 8 10 2 14 8 37 1 15 9 11 1 16 9 12 2 17 10 12 1 18 10 38 1 19 11 13 1 20 12 14 1 21 13 15 1 22 13 14 2 23 15 16 2 24 15 17 1 25 16 18 1 26 16 19 1 27 17 20 2 28 17 39 1 29 18 21 2 30 19 40 1 31 19 41 1 32 20 22 1 33 20 21 1 34 21 42 1 35 22 23 1 36 22 24 2 37 23 25 2 38 23 43 1 39 24 26 1 40 24 44 1 41 25 26 1 42 26 27 1 43 27 28 1 44 27 29 1 45 27 45 1 46 28 30 1 47 28 46 1 48 28 47 1 49 29 31 1 50 29 48 1 51 29 49 1 52 30 32 1 53 30 50 1 54 30 51 1 55 31 32 1 56 31 52 1 57 31 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1