@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439946 75 81 1 SMALL USER_CHARGES @ATOM 1 S1 6.1951 -6.8250 -1.8827 S.3 1 noname -0.2063 2 C1 6.3830 -5.2570 -1.1636 C.2 1 noname 0.0405 3 C2 4.4871 -6.5510 -1.8966 C.2 1 noname 0.0149 4 C3 7.6290 -4.6990 -0.8025 C.2 1 noname -0.0023 5 C4 5.1830 -4.5580 -0.9595 C.2 1 noname 0.0283 6 C5 4.0830 -5.3139 -1.3786 C.2 1 noname 0.0034 7 C6 3.5470 -7.4719 -2.3876 C.2 1 noname -0.0247 8 C7 8.8339 -5.4389 -0.9065 C.2 1 noname 0.0090 9 C8 7.6399 -3.3860 -0.2815 C.2 1 noname -0.0199 10 C9 5.1970 -3.2629 -0.3955 C.2 1 noname 0.0292 11 C10 2.7110 -4.9839 -1.3485 C.2 1 noname -0.0416 12 C11 2.1800 -7.1418 -2.3555 C.2 1 noname -0.0574 13 C12 8.9698 -6.7018 -0.2794 C.2 1 noname 0.0535 14 C13 9.9438 -4.9049 -1.5974 C.2 1 noname -0.0202 15 C14 6.4409 -2.6789 -0.0795 C.2 1 noname -0.0078 16 O1 4.0130 -2.6389 -0.1424 O.3 1 noname -0.2690 17 C15 1.7639 -5.9018 -1.8364 C.2 1 noname -0.0565 18 O2 7.9178 -7.2297 0.4295 O.3 1 noname -0.1934 19 C16 10.1888 -7.4177 -0.3444 C.2 1 noname 0.0217 20 C17 11.1547 -5.6128 -1.6703 C.2 1 noname -0.0510 21 C18 3.8719 -1.2269 0.0225 C.3 1 noname 0.0661 22 C19 7.9557 -8.4497 1.0626 C.2 1 noname -0.0514 23 C20 10.2587 -8.6687 0.3136 C.2 1 noname 0.0918 24 C21 11.2787 -6.8627 -1.0443 C.2 1 noname -0.0101 25 C22 2.3839 -0.9269 0.2575 C.3 1 noname 0.0224 26 N1 6.8067 -8.8646 1.6906 N.3 1 noname -0.1049 27 C23 9.1506 -9.1826 1.0127 C.2 1 noname 0.0683 28 O3 11.3066 -9.3546 0.2866 O.2 1 noname -0.2932 29 N2 1.5249 -1.6358 -0.7153 N.3 1 noname -0.2984 30 C24 6.6577 -10.0865 2.4247 C.3 1 noname 0.0286 31 C25 5.6097 -8.0766 1.6267 C.3 1 noname 0.0286 32 C26 1.6568 -1.0638 -2.0722 C.3 1 noname 0.0117 33 C27 0.1159 -1.5868 -0.2762 C.3 1 noname 0.0117 34 C28 5.5376 -10.9245 1.7867 C.3 1 noname 0.0599 35 C29 4.5046 -8.9065 0.9578 C.3 1 noname 0.0599 36 C30 0.7508 -1.8167 -3.0581 C.3 1 noname 0.0186 37 C31 -0.7771 -2.3447 -1.2712 C.3 1 noname 0.0186 38 O4 4.3536 -10.1374 1.6628 O.3 1 noname -0.3786 39 N3 -0.5931 -1.7827 -2.5721 N.3 1 noname -0.0694 40 C32 -1.6031 -1.2046 -3.2870 C.2 1 noname 0.0410 41 O5 -1.3732 -0.7046 -4.4109 O.2 1 noname -0.2963 42 C33 -2.9792 -1.1206 -2.7849 C.3 1 noname 0.0097 43 H1 3.8530 -8.3688 -2.7635 H 1 noname 0.0637 44 H2 8.5219 -2.9449 -0.0145 H 1 noname 0.0630 45 H3 2.3899 -4.0898 -0.9814 H 1 noname 0.0629 46 H4 1.4880 -7.8028 -2.7105 H 1 noname 0.0623 47 H5 9.8768 -3.9938 -2.0543 H 1 noname 0.0630 48 H6 6.4798 -1.7429 0.3225 H 1 noname 0.0650 49 H7 0.7709 -5.6657 -1.8154 H 1 noname 0.0622 50 H8 11.9467 -5.2158 -2.1752 H 1 noname 0.0623 51 H9 4.4409 -0.8799 0.8865 H 1 noname 0.0585 52 H10 4.2179 -0.7068 -0.8713 H 1 noname 0.0585 53 H11 12.1676 -7.3626 -1.0963 H 1 noname 0.0631 54 H12 2.1379 -1.2678 1.2636 H 1 noname 0.0454 55 H13 2.2149 0.1501 0.2036 H 1 noname 0.0454 56 H14 9.2346 -10.0905 1.4647 H 1 noname 0.0702 57 H15 7.5596 -10.6935 2.4627 H 1 noname 0.0459 58 H16 6.3716 -9.8465 3.4507 H 1 noname 0.0459 59 H17 5.2946 -7.8215 2.6397 H 1 noname 0.0459 60 H18 5.7286 -7.1486 1.0668 H 1 noname 0.0459 61 H19 2.6858 -1.1557 -2.4181 H 1 noname 0.0444 62 H20 1.3758 -0.0087 -2.0642 H 1 noname 0.0444 63 H21 0.0208 -2.0567 0.7037 H 1 noname 0.0444 64 H22 -0.2201 -0.5507 -0.2072 H 1 noname 0.0444 65 H23 5.8576 -11.2604 0.7988 H 1 noname 0.0580 66 H24 5.3316 -11.7934 2.4107 H 1 noname 0.0580 67 H25 3.5656 -8.3535 0.9798 H 1 noname 0.0580 68 H26 4.7766 -9.1085 -0.0790 H 1 noname 0.0580 69 H27 0.8528 -1.3577 -4.0431 H 1 noname 0.0449 70 H28 1.0827 -2.8537 -3.1261 H 1 noname 0.0449 71 H29 -0.4791 -3.3936 -1.2902 H 1 noname 0.0449 72 H30 -1.8081 -2.2897 -0.9222 H 1 noname 0.0449 73 H31 -3.6122 -0.6126 -3.5138 H 1 noname 0.0324 74 H32 -3.3692 -2.1245 -2.6149 H 1 noname 0.0324 75 H33 -2.9942 -0.5596 -1.8509 H 1 noname 0.0324 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 43 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 44 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 45 1 22 12 17 1 23 12 46 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 47 1 28 15 48 1 29 16 21 1 30 17 49 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 50 1 36 21 25 1 37 21 51 1 38 21 52 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 53 1 44 25 29 1 45 25 54 1 46 25 55 1 47 26 30 1 48 26 31 1 49 27 56 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 57 1 54 30 58 1 55 31 35 1 56 31 59 1 57 31 60 1 58 32 36 1 59 32 61 1 60 32 62 1 61 33 37 1 62 33 63 1 63 33 64 1 64 34 38 1 65 34 65 1 66 34 66 1 67 35 38 1 68 35 67 1 69 35 68 1 70 36 39 1 71 36 69 1 72 36 70 1 73 37 39 1 74 37 71 1 75 37 72 1 76 39 40 1 77 40 41 2 78 40 42 1 79 42 73 1 80 42 74 1 81 42 75 1 @SUBSTRUCTURE 1 noname 1