@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4106 52 56 1 SMALL USER_CHARGES @ATOM 1 S1 10.8409 -1.8757 -4.4699 S 1 noname -0.0895 2 O1 11.4518 -0.4787 -4.0179 O.2 1 noname -0.2012 3 O2 9.5778 -1.9826 -5.4329 O.2 1 noname -0.2012 4 C1 10.4768 -2.7556 -3.0139 C.2 1 noname 0.0071 5 C2 12.1178 -2.7996 -5.2059 C.2 1 noname 0.0146 6 C3 11.2817 -2.5886 -1.8719 C.2 1 noname 0.0121 7 C4 9.3918 -3.6495 -2.9699 C.2 1 noname 0.0121 8 C5 11.8118 -3.9165 -6.0048 C.2 1 noname 0.0103 9 C6 13.4657 -2.4486 -4.9939 C.2 1 noname 0.0103 10 C7 11.0047 -3.3095 -0.6979 C.2 1 noname -0.0352 11 C8 9.1138 -4.3694 -1.7959 C.2 1 noname -0.0352 12 C9 12.8407 -4.6745 -6.5908 C.2 1 noname -0.0374 13 C10 14.4956 -3.2045 -5.5798 C.2 1 noname -0.0374 14 C11 9.9227 -4.2114 -0.6519 C.2 1 noname -0.0165 15 C12 14.1836 -4.3175 -6.3777 C.2 1 noname -0.0294 16 C13 9.6287 -4.9814 0.5750 C.3 1 noname -0.0149 17 N1 9.7166 -6.3963 0.3571 N.3 1 noname -0.0539 18 C14 8.6956 -7.2902 0.2841 C.2 1 noname -0.0449 19 C15 10.8745 -7.0842 0.2031 C.2 1 noname -0.0821 20 C16 7.2976 -7.1182 0.3632 C.2 1 noname 0.0301 21 C17 9.2216 -8.5721 0.0802 C.2 1 noname -0.0301 22 C18 10.5995 -8.4412 0.0262 C.2 1 noname -0.0293 23 C19 12.2065 -6.6312 0.2092 C.2 1 noname -0.0073 24 O3 6.7305 -5.9042 0.5312 O.3 1 noname -0.2695 25 C20 6.4595 -8.2481 0.2502 C.2 1 noname 0.0419 26 C21 8.4015 -9.7071 -0.0337 C.2 1 noname -0.0406 27 C22 11.6214 -9.3871 -0.1587 C.2 1 noname -0.0019 28 C23 13.2464 -7.5641 0.0252 C.2 1 noname 0.0337 29 O4 5.1176 -8.0940 0.3253 O.3 1 noname -0.2731 30 C24 7.0085 -9.5330 0.0553 C.2 1 noname -0.0149 31 C25 12.9564 -8.9341 -0.1586 C.2 1 noname 0.0306 32 O5 14.5293 -7.1431 0.0263 O.3 1 noname -0.2745 33 O6 13.9683 -9.8140 -0.3335 O.3 1 noname -0.2754 34 H1 12.0717 -1.9426 -1.8969 H 1 noname 0.0639 35 H2 8.8037 -3.7785 -3.7938 H 1 noname 0.0639 36 H3 10.8378 -4.1795 -6.1588 H 1 noname 0.0639 37 H4 13.6967 -1.6425 -4.4118 H 1 noname 0.0639 38 H5 11.5986 -3.1805 0.1220 H 1 noname 0.0626 39 H6 8.3237 -5.0154 -1.7768 H 1 noname 0.0626 40 H7 12.6127 -5.4824 -7.1697 H 1 noname 0.0623 41 H8 15.4706 -2.9445 -5.4238 H 1 noname 0.0623 42 H9 14.9306 -4.8674 -6.8027 H 1 noname 0.0622 43 H10 10.3226 -4.7094 1.3731 H 1 noname 0.0523 44 H11 8.6357 -4.6974 0.9181 H 1 noname 0.0523 45 H12 12.4204 -5.6431 0.3442 H 1 noname 0.0671 46 H13 5.7505 -5.9301 0.5692 H 1 noname 0.2183 47 H14 8.8015 -10.6340 -0.1787 H 1 noname 0.0630 48 H15 11.4054 -10.3760 -0.2896 H 1 noname 0.0658 49 H16 4.6055 -8.9250 0.2343 H 1 noname 0.2183 50 H17 6.3925 -10.3430 -0.0236 H 1 noname 0.0651 51 H18 15.1803 -7.8650 -0.1056 H 1 noname 0.2183 52 H19 13.6833 -10.7439 -0.4535 H 1 noname 0.2183 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 34 1 11 7 11 2 12 7 35 1 13 8 12 1 14 8 36 1 15 9 13 2 16 9 37 1 17 10 14 2 18 10 38 1 19 11 14 1 20 11 39 1 21 12 15 2 22 12 40 1 23 13 15 1 24 13 41 1 25 14 16 1 26 15 42 1 27 16 17 1 28 16 43 1 29 16 44 1 30 17 18 1 31 17 19 1 32 18 20 2 33 18 21 1 34 19 22 2 35 19 23 1 36 20 24 1 37 20 25 1 38 21 26 2 39 21 22 1 40 22 27 1 41 23 28 2 42 23 45 1 43 24 46 1 44 25 29 1 45 25 30 2 46 26 30 1 47 26 47 1 48 27 31 2 49 27 48 1 50 28 32 1 51 28 31 1 52 29 49 1 53 30 50 1 54 31 33 1 55 32 51 1 56 33 52 1 @SUBSTRUCTURE 1 noname 1