@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4033 74 79 1 SMALL USER_CHARGES @ATOM 1 S1 2.0402 0.0000 1.5077 S.3 1 noname -0.0500 2 S2 2.3051 -1.8199 0.5587 S.3 1 noname -0.0500 3 C1 0.3762 0.3070 1.1348 C.2 1 noname -0.0143 4 C2 2.5301 -1.2908 -1.0751 C.2 1 noname -0.0143 5 N1 -0.6437 -0.3559 1.7168 N.3 1 noname -0.0055 6 C3 -0.1097 1.2030 0.1718 C.2 1 noname 0.0356 7 N2 3.6480 -0.6688 -1.4990 N.3 1 noname -0.0055 8 C4 1.5950 -1.3787 -2.1130 C.2 1 noname 0.0356 9 C5 -1.7887 0.0741 1.1629 C.2 1 noname -0.0535 10 C6 -0.5328 -1.3468 2.7328 C.3 1 noname -0.0541 11 C7 -1.4978 1.0380 0.1989 C.2 1 noname -0.0107 12 C8 0.6441 2.0610 -0.6620 C.2 1 noname 0.1020 13 C9 3.4869 -0.3528 -2.7969 C.2 1 noname -0.0535 14 C10 4.7759 -0.4077 -0.6680 C.3 1 noname -0.0541 15 C11 2.2219 -0.7767 -3.2079 C.2 1 noname -0.0107 16 C12 0.2930 -1.9297 -2.0539 C.2 1 noname 0.1020 17 C13 -3.1118 -0.3218 1.4209 C.2 1 noname -0.0080 18 C14 -2.5318 1.6341 -0.5460 C.2 1 noname -0.0217 19 O1 0.0481 2.7951 -1.4829 O.2 1 noname -0.2736 20 N3 2.0010 2.0951 -0.5620 N.3 1 noname -0.1376 21 C15 4.3528 0.3082 -3.6878 C.2 1 noname -0.0080 22 C16 1.7869 -0.5507 -4.5268 C.2 1 noname -0.0217 23 O2 -0.4180 -1.9276 -3.0849 O.2 1 noname -0.2736 24 N4 -0.1830 -2.4676 -0.8969 N.3 1 noname -0.1376 25 C17 -4.1618 0.2682 0.6820 C.2 1 noname 0.0114 26 C18 -3.8618 1.2421 -0.2949 C.2 1 noname -0.0193 27 C19 2.8859 2.8231 -1.2949 C.2 1 noname -0.0222 28 C20 3.9288 0.5383 -5.0167 C.2 1 noname 0.0114 29 C21 2.6518 0.1003 -5.4257 C.2 1 noname -0.0193 30 C22 -1.4030 -3.0315 -0.6869 C.2 1 noname -0.0222 31 O3 -5.4778 -0.0547 0.8551 O.3 1 noname -0.2759 32 C23 2.6738 3.2322 -2.6308 C.2 1 noname -0.0361 33 C24 4.1218 3.1122 -0.6849 C.2 1 noname -0.0361 34 O4 4.6887 1.1773 -5.9547 O.3 1 noname -0.2759 35 C25 -1.4640 -4.1184 0.2060 C.2 1 noname -0.0361 36 C26 -2.6001 -2.5505 -1.2618 C.2 1 noname -0.0361 37 C27 -5.9079 -1.0556 1.7841 C.3 1 noname 0.0423 38 C28 3.6728 3.9283 -3.3317 C.2 1 noname -0.0544 39 C29 5.1258 3.7992 -1.3868 C.2 1 noname -0.0544 40 C30 6.0216 1.6243 -5.6916 C.3 1 noname 0.0423 41 C31 -2.6941 -4.7283 0.5081 C.2 1 noname -0.0544 42 C32 -3.8311 -3.1594 -0.9597 C.2 1 noname -0.0544 43 C33 4.9007 4.2093 -2.7097 C.2 1 noname -0.0620 44 C34 -3.8771 -4.2493 -0.0767 C.2 1 noname -0.0620 45 H1 -0.9579 -2.2847 2.3769 H 1 noname 0.0436 46 H2 -1.0809 -1.0228 3.6189 H 1 noname 0.0436 47 H3 0.5070 -1.5188 3.0119 H 1 noname 0.0436 48 H4 5.1759 -1.3487 -0.2880 H 1 noname 0.0436 49 H5 4.4729 0.2142 0.1749 H 1 noname 0.0436 50 H6 5.5658 0.1102 -1.2109 H 1 noname 0.0436 51 H7 -3.3038 -1.0327 2.1270 H 1 noname 0.0670 52 H8 -2.3328 2.3331 -1.2619 H 1 noname 0.0630 53 H9 2.3899 1.5501 0.1330 H 1 noname 0.1374 54 H10 5.2688 0.6282 -3.3728 H 1 noname 0.0670 55 H11 0.8608 -0.8476 -4.8357 H 1 noname 0.0630 56 H12 0.4249 -2.4865 -0.1469 H 1 noname 0.1374 57 H13 -4.6179 1.6712 -0.8288 H 1 noname 0.0650 58 H14 2.3477 0.2594 -6.3866 H 1 noname 0.0650 59 H15 1.8008 3.0062 -3.1087 H 1 noname 0.0639 60 H16 4.2988 2.8142 0.2751 H 1 noname 0.0639 61 H17 -0.6111 -4.4703 0.6421 H 1 noname 0.0639 62 H18 -2.5831 -1.7464 -1.8887 H 1 noname 0.0639 63 H19 -6.9959 -1.1155 1.7572 H 1 noname 0.0535 64 H20 -5.4929 -2.0265 1.5102 H 1 noname 0.0535 65 H21 -5.5960 -0.7945 2.7972 H 1 noname 0.0535 66 H22 3.5117 4.2193 -4.2967 H 1 noname 0.0623 67 H23 6.0197 3.9973 -0.9358 H 1 noname 0.0623 68 H24 6.4206 2.0924 -6.5905 H 1 noname 0.0535 69 H25 6.0246 2.3564 -4.8826 H 1 noname 0.0535 70 H26 6.6545 0.7784 -5.4226 H 1 noname 0.0535 71 H27 -2.7261 -5.5173 1.1551 H 1 noname 0.0623 72 H28 -4.6921 -2.8033 -1.3757 H 1 noname 0.0623 73 H29 5.6306 4.7053 -3.2217 H 1 noname 0.0622 74 H30 -4.7702 -4.6902 0.1442 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 45 1 19 10 46 1 20 10 47 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 48 1 27 14 49 1 28 14 50 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 51 1 34 18 26 2 35 18 52 1 36 20 27 1 37 20 53 1 38 21 28 2 39 21 54 1 40 22 29 2 41 22 55 1 42 24 30 1 43 24 56 1 44 25 31 1 45 25 26 1 46 26 57 1 47 27 32 2 48 27 33 1 49 28 34 1 50 28 29 1 51 29 58 1 52 30 35 2 53 30 36 1 54 31 37 1 55 32 38 1 56 32 59 1 57 33 39 2 58 33 60 1 59 34 40 1 60 35 41 1 61 35 61 1 62 36 42 2 63 36 62 1 64 37 63 1 65 37 64 1 66 37 65 1 67 38 43 2 68 38 66 1 69 39 43 1 70 39 67 1 71 40 68 1 72 40 69 1 73 40 70 1 74 41 44 2 75 41 71 1 76 42 44 1 77 42 72 1 78 43 73 1 79 44 74 1 @SUBSTRUCTURE 1 noname 1