@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439885 75 80 1 SMALL USER_CHARGES @ATOM 1 S1 5.9238 -5.8339 0.8063 S.3 1 noname -0.1999 2 C1 4.1968 -5.6668 0.7884 C.2 1 noname 0.0381 3 C2 6.0307 -4.1368 0.4884 C.2 1 noname 0.0197 4 C3 3.3057 -6.7377 1.0204 C.2 1 noname 0.0010 5 C4 3.7317 -4.3698 0.5094 C.2 1 noname 0.0190 6 C5 4.8007 -3.4807 0.3494 C.2 1 noname 0.0012 7 C6 7.2447 -3.4408 0.3734 C.2 1 noname -0.0230 8 C7 3.7737 -8.0327 1.3575 C.2 1 noname 0.0090 9 C8 1.9207 -6.4797 0.9275 C.2 1 noname -0.0248 10 C9 2.3416 -4.1177 0.4405 C.2 1 noname 0.0055 11 C10 4.7797 -2.0927 0.0935 C.2 1 noname -0.0374 12 C11 7.2207 -2.0578 0.1175 C.2 1 noname -0.0524 13 C12 4.6527 -8.2366 2.4495 C.2 1 noname 0.0537 14 C13 3.3417 -9.1556 0.6166 C.2 1 noname -0.0200 15 C14 1.4467 -5.1886 0.6395 C.2 1 noname -0.0215 16 N1 1.8566 -2.8897 0.1395 N.3 1 noname -0.1347 17 C15 5.9916 -1.3867 -0.0213 C.2 1 noname -0.0550 18 O1 5.0616 -7.1676 3.2106 O.3 1 noname -0.1934 19 C16 5.0986 -9.5376 2.7856 C.2 1 noname 0.0217 20 C17 3.7836 -10.4466 0.9446 C.2 1 noname -0.0510 21 C18 1.0195 -2.1676 0.9226 C.2 1 noname 0.1298 22 C19 5.9255 -7.2735 4.2757 C.2 1 noname -0.0514 23 C20 5.9726 -9.6745 3.8896 C.2 1 noname 0.0918 24 C21 4.6586 -10.6395 2.0236 C.2 1 noname -0.0099 25 O2 0.6175 -2.5836 2.0336 O.2 1 noname -0.2757 26 C22 0.5855 -0.8436 0.4586 C.3 1 noname 0.0343 27 N2 6.2765 -6.1115 4.9207 N.3 1 noname -0.1049 28 C23 6.3855 -8.5515 4.6287 C.2 1 noname 0.0683 29 O3 6.4045 -10.7974 4.2367 O.2 1 noname -0.2932 30 C24 -0.2935 -0.9415 -0.8022 C.3 1 noname 0.0067 31 C25 7.1264 -6.0294 6.0737 C.3 1 noname 0.0286 32 C26 5.7804 -4.8434 4.4708 C.3 1 noname 0.0286 33 N3 0.4244 -1.5875 -1.9262 N.3 1 noname -0.2982 34 C27 6.3534 -5.3574 7.2188 C.3 1 noname 0.0599 35 C28 5.0064 -4.1664 5.6118 C.3 1 noname 0.0599 36 C29 -0.5206 -2.2364 -2.8601 C.3 1 noname 0.0216 37 C30 1.3064 -0.6224 -2.6191 C.3 1 noname 0.0216 38 O4 5.8314 -4.1063 6.7739 O.3 1 noname -0.3786 39 C31 -0.9226 -3.6174 -2.3230 C.3 1 noname 0.0559 40 C32 2.4163 -1.3404 -3.4011 C.3 1 noname 0.0559 41 O5 -1.7577 -4.2683 -3.2710 O.3 1 noname -0.3949 42 O6 3.1192 -2.2253 -2.5400 O.3 1 noname -0.3949 43 H1 8.1326 -3.9327 0.4765 H 1 noname 0.0637 44 H2 1.2446 -7.2286 1.0835 H 1 noname 0.0630 45 H3 3.9016 -1.5866 -0.0093 H 1 noname 0.0629 46 H4 8.0956 -1.5407 0.0335 H 1 noname 0.0623 47 H5 2.7056 -9.0376 -0.1743 H 1 noname 0.0630 48 H6 0.4396 -5.0285 0.5786 H 1 noname 0.0639 49 H7 2.1555 -2.4807 -0.6893 H 1 noname 0.1371 50 H8 5.9786 -0.3836 -0.2063 H 1 noname 0.0622 51 H9 3.4665 -11.2475 0.3967 H 1 noname 0.0623 52 H10 4.9705 -11.5845 2.2527 H 1 noname 0.0631 53 H11 1.4645 -0.2315 0.2586 H 1 noname 0.0374 54 H12 0.0035 -0.3636 1.2456 H 1 noname 0.0374 55 H13 7.0204 -8.6884 5.4108 H 1 noname 0.0702 56 H14 -0.6135 0.0604 -1.0942 H 1 noname 0.0435 57 H15 -1.1855 -1.5135 -0.5412 H 1 noname 0.0435 58 H16 7.9944 -5.4143 5.8298 H 1 noname 0.0459 59 H17 7.4864 -6.9913 6.4298 H 1 noname 0.0459 60 H18 6.6254 -4.2094 4.1958 H 1 noname 0.0459 61 H19 5.1194 -4.9164 3.6068 H 1 noname 0.0459 62 H20 7.0223 -5.1903 8.0638 H 1 noname 0.0580 63 H21 5.5334 -6.0043 7.5349 H 1 noname 0.0580 64 H22 4.7253 -3.1563 5.3129 H 1 noname 0.0580 65 H23 4.1044 -4.7393 5.8309 H 1 noname 0.0580 66 H24 -1.4106 -1.6184 -2.9960 H 1 noname 0.0454 67 H25 -0.0566 -2.3884 -3.8340 H 1 noname 0.0454 68 H26 0.7223 -0.0004 -3.3001 H 1 noname 0.0454 69 H27 1.7933 0.0265 -1.8921 H 1 noname 0.0454 70 H28 -0.0257 -4.2163 -2.1610 H 1 noname 0.0576 71 H29 -1.4617 -3.5153 -1.3820 H 1 noname 0.0576 72 H30 1.9952 -1.9043 -4.2310 H 1 noname 0.0576 73 H31 3.1112 -0.5994 -3.7960 H 1 noname 0.0576 74 H32 -2.0477 -5.1653 -3.0039 H 1 noname 0.2100 75 H33 3.8531 -2.7133 -2.9700 H 1 noname 0.2100 @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 16 49 1 31 17 50 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 51 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 52 1 44 26 30 1 45 26 53 1 46 26 54 1 47 27 31 1 48 27 32 1 49 28 55 1 50 30 33 1 51 30 56 1 52 30 57 1 53 31 34 1 54 31 58 1 55 31 59 1 56 32 35 1 57 32 60 1 58 32 61 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 62 1 63 34 63 1 64 35 38 1 65 35 64 1 66 35 65 1 67 36 39 1 68 36 66 1 69 36 67 1 70 37 40 1 71 37 68 1 72 37 69 1 73 39 41 1 74 39 70 1 75 39 71 1 76 40 42 1 77 40 72 1 78 40 73 1 79 41 74 1 80 42 75 1 @SUBSTRUCTURE 1 noname 1