@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439934 74 80 1 SMALL USER_CHARGES @ATOM 1 S1 5.2027 -5.8318 2.6887 S.3 1 noname -0.2059 2 C1 5.0377 -4.9689 1.1918 C.2 1 noname 0.0406 3 C2 3.6367 -5.2468 3.1347 C.2 1 noname 0.0152 4 C3 6.0016 -4.9828 0.1580 C.2 1 noname -0.0021 5 C4 3.8486 -4.2308 1.0749 C.2 1 noname 0.0286 6 C5 3.0347 -4.3988 2.1968 C.2 1 noname 0.0036 7 C6 2.9907 -5.5727 4.3367 C.2 1 noname -0.0247 8 C7 7.1665 -5.7887 0.2350 C.2 1 noname 0.0090 9 C8 5.7566 -4.1888 -0.9858 C.2 1 noname -0.0198 10 C9 3.6106 -3.4528 -0.0779 C.2 1 noname 0.0295 11 C10 1.7607 -3.8527 2.4639 C.2 1 noname -0.0413 12 C11 1.7197 -5.0317 4.6028 C.2 1 noname -0.0572 13 C12 7.0844 -7.1736 0.5220 C.2 1 noname 0.0535 14 C13 8.4393 -5.2237 -0.0079 C.2 1 noname -0.0202 15 C14 4.5746 -3.4358 -1.1028 C.2 1 noname -0.0074 16 O1 2.4596 -2.7468 -0.2218 O.3 1 noname -0.2634 17 C15 1.1077 -4.1737 3.6688 C.2 1 noname -0.0564 18 O2 5.8584 -7.7616 0.7231 O.3 1 noname -0.1934 19 C16 8.2513 -7.9715 0.5861 C.2 1 noname 0.0217 20 C17 9.6003 -6.0116 0.0511 C.2 1 noname -0.0510 21 C18 2.5225 -1.3178 -0.2648 C.3 1 noname 0.1270 22 C19 5.6914 -9.0784 1.0811 C.2 1 noname -0.0514 23 C20 8.1002 -9.3455 0.8871 C.2 1 noname 0.0918 24 C21 9.5082 -7.3795 0.3501 C.2 1 noname -0.0101 25 C22 1.1615 -0.7868 -0.4097 C.2 1 noname 0.0566 26 N1 4.4114 -9.4964 1.3622 N.3 1 noname -0.1049 27 C23 6.8303 -9.8934 1.1462 C.2 1 noname 0.0683 28 O3 9.0932 -10.1064 0.9481 O.2 1 noname -0.2932 29 O4 0.7165 -0.0898 0.5302 O.2 1 noname -0.2858 30 N2 0.3795 -1.0437 -1.5026 N.3 1 noname -0.0579 31 C24 4.0423 -10.8273 1.7502 C.3 1 noname 0.0286 32 C25 3.3084 -8.5814 1.2972 C.3 1 noname 0.0286 33 C26 0.8224 -1.8176 -2.6215 C.3 1 noname 0.0321 34 C27 -0.9674 -0.5697 -1.5896 C.3 1 noname 0.0321 35 C28 2.9913 -11.3682 0.7683 C.3 1 noname 0.0599 36 C29 2.2524 -9.1193 0.3203 C.3 1 noname 0.0599 37 C30 -0.1135 -3.0285 -2.7895 C.3 1 noname 0.0684 38 C31 -1.9084 -1.7746 -1.7675 C.3 1 noname 0.0684 39 O5 1.9014 -10.4522 0.6854 O.3 1 noname -0.3786 40 O6 -1.4625 -2.5695 -2.8654 O.3 1 noname -0.3727 41 C32 0.2283 -3.8075 -4.0654 C.3 1 noname -0.0374 42 C33 -3.3434 -1.3056 -2.0344 C.3 1 noname -0.0374 43 H1 3.4386 -6.1947 5.0108 H 1 noname 0.0637 44 H2 6.4285 -4.1707 -1.7548 H 1 noname 0.0630 45 H3 1.3027 -3.2307 1.7980 H 1 noname 0.0629 46 H4 1.2407 -5.2607 5.4738 H 1 noname 0.0623 47 H5 8.5303 -4.2297 -0.2228 H 1 noname 0.0630 48 H6 4.4105 -2.8847 -1.9457 H 1 noname 0.0650 49 H7 0.1867 -3.7817 3.8669 H 1 noname 0.0622 50 H8 10.5122 -5.5876 -0.1218 H 1 noname 0.0623 51 H9 2.9595 -0.9468 0.6641 H 1 noname 0.0670 52 H10 3.1305 -0.9758 -1.1037 H 1 noname 0.0670 53 H11 10.3611 -7.9404 0.3922 H 1 noname 0.0631 54 H12 6.7642 -10.8803 1.3852 H 1 noname 0.0702 55 H13 4.8733 -11.5272 1.7783 H 1 noname 0.0459 56 H14 3.5983 -10.7892 2.7462 H 1 noname 0.0459 57 H15 2.8583 -8.4993 2.2882 H 1 noname 0.0459 58 H16 3.5923 -7.5814 0.9713 H 1 noname 0.0459 59 H17 0.7663 -1.1986 -3.5185 H 1 noname 0.0462 60 H18 1.8453 -2.1766 -2.5205 H 1 noname 0.0462 61 H19 -1.0544 0.0852 -2.4575 H 1 noname 0.0462 62 H20 -1.2765 -0.0117 -0.7035 H 1 noname 0.0462 63 H21 3.4413 -11.4932 -0.2175 H 1 noname 0.0580 64 H22 2.6263 -12.3341 1.1203 H 1 noname 0.0580 65 H23 2.6573 -9.1123 -0.6925 H 1 noname 0.0580 66 H24 1.3653 -8.4863 0.3563 H 1 noname 0.0580 67 H25 -0.0035 -3.6895 -1.9285 H 1 noname 0.0613 68 H26 -1.8955 -2.3775 -0.8575 H 1 noname 0.0613 69 H27 1.2492 -4.1844 -4.0033 H 1 noname 0.0257 70 H28 -0.4596 -4.6474 -4.1713 H 1 noname 0.0257 71 H29 0.1343 -3.1545 -4.9333 H 1 noname 0.0257 72 H30 -3.7024 -0.7205 -1.1864 H 1 noname 0.0257 73 H31 -3.3684 -0.6926 -2.9354 H 1 noname 0.0257 74 H32 -3.9884 -2.1735 -2.1714 H 1 noname 0.0257 @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 2 45 25 30 1 46 26 31 1 47 26 32 1 48 27 54 1 49 30 33 1 50 30 34 1 51 31 35 1 52 31 55 1 53 31 56 1 54 32 36 1 55 32 57 1 56 32 58 1 57 33 37 1 58 33 59 1 59 33 60 1 60 34 38 1 61 34 61 1 62 34 62 1 63 35 39 1 64 35 63 1 65 35 64 1 66 36 39 1 67 36 65 1 68 36 66 1 69 37 40 1 70 37 41 1 71 37 67 1 72 38 42 1 73 38 40 1 74 38 68 1 75 41 69 1 76 41 70 1 77 41 71 1 78 42 72 1 79 42 73 1 80 42 74 1 @SUBSTRUCTURE 1 noname 1