@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439887 78 84 1 SMALL USER_CHARGES @ATOM 1 S1 6.9848 -5.4596 0.9830 S.3 1 noname -0.1999 2 C1 5.2717 -5.3285 0.7390 C.2 1 noname 0.0381 3 C2 7.1127 -3.7926 0.5460 C.2 1 noname 0.0197 4 C3 4.3777 -6.4085 0.9161 C.2 1 noname 0.0010 5 C4 4.8267 -4.0615 0.3191 C.2 1 noname 0.0190 6 C5 5.9016 -3.1705 0.2131 C.2 1 noname 0.0012 7 C6 8.3267 -3.0875 0.5121 C.2 1 noname -0.0230 8 C7 4.8246 -7.6915 1.3321 C.2 1 noname 0.0090 9 C8 3.0076 -6.1735 0.6652 C.2 1 noname -0.0248 10 C9 3.4527 -3.8434 0.0542 C.2 1 noname 0.0055 11 C10 5.9026 -1.8125 -0.1668 C.2 1 noname -0.0374 12 C11 8.3236 -1.7324 0.1382 C.2 1 noname -0.0524 13 C12 4.4426 -8.8644 0.6352 C.2 1 noname 0.0537 14 C13 5.6486 -7.8234 2.4722 C.2 1 noname -0.0200 15 C14 2.5536 -4.9134 0.2452 C.2 1 noname -0.0215 16 N1 2.9766 -2.6334 -0.3407 N.3 1 noname -0.1347 17 C15 7.1145 -1.0974 -0.2007 C.2 1 noname -0.0550 18 O1 3.6595 -8.7704 -0.4907 O.3 1 noname -0.1934 19 C16 4.8695 -10.1404 1.0742 C.2 1 noname 0.0217 20 C17 6.0815 -9.0863 2.9072 C.2 1 noname -0.0510 21 C18 2.2056 -2.4204 -1.4377 C.2 1 noname 0.1298 22 C19 3.2104 -9.8573 -1.2037 C.2 1 noname -0.0514 23 C20 4.4415 -11.2733 0.3432 C.2 1 noname 0.0918 24 C21 5.6925 -10.2423 2.2132 C.2 1 noname -0.0099 25 O2 1.8915 -3.3483 -2.2186 O.2 1 noname -0.2757 26 C22 1.7135 -1.0693 -1.7336 C.3 1 noname 0.0343 27 N2 2.3943 -9.6093 -2.2806 N.3 1 noname -0.1049 28 C23 3.6114 -11.1343 -0.7836 C.2 1 noname 0.0683 29 O3 4.7824 -12.4293 0.6823 O.2 1 noname -0.2932 30 C24 2.8405 -0.0323 -1.9036 C.3 1 noname 0.0066 31 C25 2.0733 -8.2652 -2.6645 C.3 1 noname 0.0286 32 C26 1.7783 -10.6122 -3.1005 C.3 1 noname 0.0286 33 N3 3.9364 -0.4832 -2.7865 N.3 1 noname -0.3002 34 C27 0.5502 -8.0731 -2.6185 C.3 1 noname 0.0599 35 C28 0.2532 -10.4252 -3.0625 C.3 1 noname 0.0599 36 C29 4.9964 0.5447 -2.8114 C.3 1 noname 0.0116 37 C30 3.4694 -0.7331 -4.1674 C.3 1 noname 0.0116 38 O4 -0.0767 -9.0811 -3.4094 O.3 1 noname -0.3786 39 C31 6.1743 0.0598 -3.6694 C.3 1 noname 0.0186 40 C32 4.6443 -1.2051 -5.0394 C.3 1 noname 0.0186 41 N4 5.6973 -0.2390 -4.9833 N.3 1 noname -0.0694 42 C33 6.1872 0.3559 -6.1103 C.2 1 noname 0.0410 43 O5 5.7222 0.0590 -7.2342 O.2 1 noname -0.2963 44 C34 7.2602 1.3549 -6.0732 C.3 1 noname 0.0097 45 H1 9.2006 -3.5544 0.7571 H 1 noname 0.0637 46 H2 2.3246 -6.9234 0.7902 H 1 noname 0.0630 47 H3 5.0405 -1.3345 -0.4197 H 1 noname 0.0629 48 H4 9.1996 -1.2094 0.1112 H 1 noname 0.0623 49 H5 5.9315 -6.9994 3.0042 H 1 noname 0.0630 50 H6 1.5565 -4.7774 0.0753 H 1 noname 0.0639 51 H7 3.2295 -1.8594 0.1842 H 1 noname 0.1371 52 H8 7.1185 -0.1144 -0.4727 H 1 noname 0.0622 53 H9 6.6745 -9.1643 3.7343 H 1 noname 0.0623 54 H10 6.0104 -11.1553 2.5433 H 1 noname 0.0631 55 H11 1.0675 -0.7473 -0.9166 H 1 noname 0.0374 56 H12 1.1165 -1.0942 -2.6455 H 1 noname 0.0374 57 H13 3.3183 -11.9723 -1.2816 H 1 noname 0.0702 58 H14 3.2514 0.1807 -0.9155 H 1 noname 0.0435 59 H15 2.4064 0.8887 -2.2975 H 1 noname 0.0435 60 H16 2.4153 -8.0982 -3.6874 H 1 noname 0.0459 61 H17 2.5333 -7.5082 -2.0285 H 1 noname 0.0459 62 H18 1.9992 -11.6322 -2.7935 H 1 noname 0.0459 63 H19 2.1203 -10.4872 -4.1285 H 1 noname 0.0459 64 H20 0.2932 -7.0891 -3.0124 H 1 noname 0.0580 65 H21 0.2042 -8.1471 -1.5854 H 1 noname 0.0580 66 H22 -0.2167 -11.1072 -3.7714 H 1 noname 0.0580 67 H23 -0.1157 -10.6441 -2.0584 H 1 noname 0.0580 68 H24 5.3533 0.7338 -1.7994 H 1 noname 0.0444 69 H25 4.6093 1.4768 -3.2273 H 1 noname 0.0444 70 H26 2.7114 -1.5161 -4.1724 H 1 noname 0.0444 71 H27 3.0443 0.1768 -4.5934 H 1 noname 0.0444 72 H28 6.9493 0.8258 -3.6583 H 1 noname 0.0449 73 H29 6.5853 -0.8481 -3.2253 H 1 noname 0.0449 74 H30 5.0123 -2.1551 -4.6483 H 1 noname 0.0449 75 H31 4.2783 -1.3710 -6.0543 H 1 noname 0.0449 76 H32 7.4982 1.6860 -7.0842 H 1 noname 0.0324 77 H33 6.9391 2.2150 -5.4851 H 1 noname 0.0324 78 H34 8.1522 0.9170 -5.6241 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 45 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 46 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 47 1 22 12 17 1 23 12 48 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 49 1 28 15 50 1 29 16 21 1 30 16 51 1 31 17 52 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 53 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 54 1 44 26 30 1 45 26 55 1 46 26 56 1 47 27 31 1 48 27 32 1 49 28 57 1 50 30 33 1 51 30 58 1 52 30 59 1 53 31 34 1 54 31 60 1 55 31 61 1 56 32 35 1 57 32 62 1 58 32 63 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 64 1 63 34 65 1 64 35 38 1 65 35 66 1 66 35 67 1 67 36 39 1 68 36 68 1 69 36 69 1 70 37 40 1 71 37 70 1 72 37 71 1 73 39 41 1 74 39 72 1 75 39 73 1 76 40 41 1 77 40 74 1 78 40 75 1 79 41 42 1 80 42 43 2 81 42 44 1 82 44 76 1 83 44 77 1 84 44 78 1 @SUBSTRUCTURE 1 noname 1