@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439951 74 80 1 SMALL USER_CHARGES @ATOM 1 S1 6.3048 -3.1490 -7.0270 S.3 1 noname -0.1999 2 C1 4.9957 -3.1880 -5.8870 C.2 1 noname 0.0381 3 C2 7.3827 -2.9629 -5.6880 C.2 1 noname 0.0197 4 C3 3.6357 -3.2909 -6.2570 C.2 1 noname 0.0010 5 C4 5.3797 -3.0949 -4.5389 C.2 1 noname 0.0190 6 C5 6.7697 -2.9529 -4.4279 C.2 1 noname 0.0012 7 C6 8.7737 -2.8329 -5.8219 C.2 1 noname -0.0230 8 C7 3.2376 -3.2529 -7.6159 C.2 1 noname 0.0090 9 C8 2.6686 -3.3759 -5.2299 C.2 1 noname -0.0248 10 C9 4.4006 -3.1429 -3.5189 C.2 1 noname 0.0055 11 C10 7.5666 -2.8168 -3.2709 C.2 1 noname -0.0374 12 C11 9.5637 -2.6818 -4.6689 C.2 1 noname -0.0524 13 C12 3.6536 -2.1978 -8.4649 C.2 1 noname 0.0537 14 C13 2.3796 -4.2479 -8.1369 C.2 1 noname -0.0200 15 C14 3.0466 -3.2988 -3.8788 C.2 1 noname -0.0215 16 N1 4.7476 -2.9698 -2.2228 N.3 1 noname -0.1347 17 C15 8.9615 -2.6737 -3.3969 C.2 1 noname -0.0550 18 O1 4.4416 -1.1848 -7.9688 O.3 1 noname -0.1934 19 C16 3.2416 -2.1538 -9.8168 C.2 1 noname 0.0217 20 C17 1.9676 -4.2068 -9.4778 C.2 1 noname -0.0510 21 C18 4.4635 -3.8037 -1.1968 C.2 1 noname 0.1298 22 C19 4.9015 -0.1307 -8.7238 C.2 1 noname -0.0514 23 C20 3.6865 -1.0698 -10.6108 C.2 1 noname 0.0918 24 C21 2.4025 -3.1698 -10.3188 C.2 1 noname -0.0099 25 O2 3.7885 -4.8477 -1.3487 O.2 1 noname -0.2757 26 C22 5.0375 -3.4987 0.1192 C.3 1 noname 0.0343 27 N2 5.7224 0.7812 -8.1027 N.3 1 noname -0.1049 28 C23 4.5085 -0.0637 -10.0697 C.2 1 noname 0.0683 29 O3 3.3635 -0.9777 -11.8167 O.2 1 noname -0.2932 30 C24 4.4315 -2.2336 0.7572 C.3 1 noname 0.0065 31 C25 6.2904 1.9452 -8.7217 C.3 1 noname 0.0286 32 C26 6.0974 0.6182 -6.7287 C.3 1 noname 0.0286 33 N3 4.4034 -1.0646 -0.1486 N.3 1 noname -0.3027 34 C27 7.8234 1.8733 -8.6266 C.3 1 noname 0.0599 35 C28 7.6283 0.5423 -6.6256 C.3 1 noname 0.0599 36 C29 3.5374 -0.0095 0.4164 C.3 1 noname -0.0018 37 C30 5.7574 -0.5255 -0.3936 C.3 1 noname -0.0018 38 O4 8.2053 1.6783 -7.2655 O.3 1 noname -0.3786 39 C31 3.3883 1.1494 -0.5795 C.3 1 noname -0.0403 40 C32 5.6873 0.5994 -1.4375 C.3 1 noname -0.0403 41 C33 4.7653 1.7225 -0.9445 C.3 1 noname -0.0509 42 H1 9.2037 -2.8448 -6.7479 H 1 noname 0.0637 43 H2 1.6756 -3.4609 -5.4598 H 1 noname 0.0630 44 H3 7.1556 -2.8248 -2.3398 H 1 noname 0.0629 45 H4 10.5756 -2.5807 -4.7548 H 1 noname 0.0623 46 H5 2.0536 -5.0108 -7.5408 H 1 noname 0.0630 47 H6 2.3265 -3.3298 -3.1548 H 1 noname 0.0639 48 H7 5.3025 -2.2028 -2.0198 H 1 noname 0.1371 49 H8 9.5395 -2.5707 -2.5618 H 1 noname 0.0622 50 H9 1.3485 -4.9318 -9.8418 H 1 noname 0.0623 51 H10 2.1015 -3.1557 -11.2947 H 1 noname 0.0631 52 H11 4.8535 -4.3367 0.7922 H 1 noname 0.0374 53 H12 6.1155 -3.3747 0.0142 H 1 noname 0.0374 54 H13 4.8084 0.6982 -10.6727 H 1 noname 0.0702 55 H14 3.4094 -2.4756 1.0543 H 1 noname 0.0435 56 H15 4.9974 -1.9856 1.6563 H 1 noname 0.0435 57 H16 5.9543 2.8293 -8.1786 H 1 noname 0.0459 58 H17 6.0163 2.0703 -9.7666 H 1 noname 0.0459 59 H18 5.6773 -0.2746 -6.2657 H 1 noname 0.0459 60 H19 5.7523 1.4843 -6.1626 H 1 noname 0.0459 61 H20 8.2543 2.8043 -8.9935 H 1 noname 0.0580 62 H21 8.1903 1.0453 -9.2346 H 1 noname 0.0580 63 H22 7.9213 0.5263 -5.5756 H 1 noname 0.0580 64 H23 7.9823 -0.3676 -7.1116 H 1 noname 0.0580 65 H24 2.5443 -0.4165 0.6144 H 1 noname 0.0430 66 H25 3.9573 0.3644 1.3514 H 1 noname 0.0430 67 H26 6.4113 -1.3045 -0.7785 H 1 noname 0.0430 68 H27 6.1853 -0.1385 0.5313 H 1 noname 0.0430 69 H28 2.7763 1.9345 -0.1344 H 1 noname 0.0279 70 H29 2.8973 0.7835 -1.4825 H 1 noname 0.0279 71 H30 6.6863 1.0005 -1.6085 H 1 noname 0.0279 72 H31 5.3023 0.1955 -2.3745 H 1 noname 0.0279 73 H32 4.6503 2.4705 -1.7294 H 1 noname 0.0267 74 H33 5.2063 2.1946 -0.0654 H 1 noname 0.0267 @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 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 16 48 1 31 17 49 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 50 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 51 1 44 26 30 1 45 26 52 1 46 26 53 1 47 27 31 1 48 27 32 1 49 28 54 1 50 30 33 1 51 30 55 1 52 30 56 1 53 31 34 1 54 31 57 1 55 31 58 1 56 32 35 1 57 32 59 1 58 32 60 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 61 1 63 34 62 1 64 35 38 1 65 35 63 1 66 35 64 1 67 36 39 1 68 36 65 1 69 36 66 1 70 37 40 1 71 37 67 1 72 37 68 1 73 39 41 1 74 39 69 1 75 39 70 1 76 40 41 1 77 40 71 1 78 40 72 1 79 41 73 1 80 41 74 1 @SUBSTRUCTURE 1 noname 1