@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447635 74 78 1 SMALL USER_CHARGES @ATOM 1 S1 24.8107 -3.9562 6.4793 S 1 noname -0.0820 2 O1 26.0617 -3.8971 7.4594 O.2 1 noname -0.1923 3 O2 23.3357 -4.2151 7.0143 O.2 1 noname -0.1923 4 N1 24.8247 -2.4101 5.8063 N.3 1 noname 0.0977 5 C1 25.2086 -5.1611 5.2893 C.2 1 noname 0.0614 6 C2 24.1186 -2.0410 4.7134 C.2 1 noname 0.0433 7 C3 26.2756 -4.9631 4.3923 C.2 1 noname 0.1045 8 C4 24.4586 -6.3511 5.2224 C.2 1 noname 0.0438 9 C5 24.4356 -0.8290 4.0724 C.2 1 noname 0.0744 10 C6 23.0906 -2.8340 4.1704 C.2 1 noname 0.0050 11 F1 26.9886 -3.8740 4.4434 F 1 noname -0.1491 12 C7 26.5816 -5.9421 3.4294 C.2 1 noname 0.0636 13 C8 24.7696 -7.3341 4.2674 C.2 1 noname 0.0109 14 O3 25.4206 -0.0399 4.5884 O.3 1 noname -0.2392 15 N2 23.7645 -0.4719 2.9474 N.2 1 noname -0.2206 16 C9 22.4165 -2.4519 2.9914 C.2 1 noname -0.0147 17 C10 25.8285 -7.1280 3.3664 C.2 1 noname 0.0640 18 C11 25.7595 1.1890 3.9434 C.3 1 noname 0.0441 19 C12 22.7885 -1.2319 2.3935 C.2 1 noname 0.0114 20 C13 21.4135 -3.2799 2.4234 C.2 1 noname 0.0473 21 F2 26.1135 -8.0360 2.4765 F 1 noname -0.1601 22 C14 21.6505 -4.6389 2.0975 C.2 1 noname 0.1038 23 C15 20.1375 -2.7628 2.1765 C.2 1 noname 0.0052 24 O4 22.8004 -5.0889 2.3115 O.2 1 noname -0.2739 25 N3 20.6614 -5.4528 1.5605 N.3 1 noname -0.1243 26 C16 19.1104 -3.5488 1.6065 C.2 1 noname -0.0302 27 C17 19.3903 -4.9148 1.2926 C.2 1 noname 0.0014 28 C18 21.0033 -6.8488 1.3155 C.3 1 noname 0.0227 29 C19 17.8223 -3.0107 1.3415 C.2 1 noname 0.0111 30 C20 18.3413 -5.6697 0.7096 C.2 1 noname -0.0224 31 C21 22.1163 -7.0228 0.2576 C.3 1 noname -0.0342 32 C22 21.3553 -7.6057 2.6166 C.3 1 noname -0.0342 33 N4 16.8773 -3.8037 0.7876 N.2 1 noname -0.2780 34 C23 17.3723 -1.6327 1.6076 C.3 1 noname 0.0360 35 C24 17.0892 -5.0937 0.4666 C.2 1 noname 0.0258 36 C25 22.3633 -8.5147 -0.0133 C.3 1 noname -0.0252 37 C26 21.6343 -9.0887 2.3286 C.3 1 noname -0.0252 38 N5 16.0951 -5.8036 -0.0822 N.3 1 noname -0.1187 39 C27 22.7572 -9.2356 1.2857 C.3 1 noname 0.0578 40 O5 22.9952 -10.6076 0.9787 O.3 1 noname -0.3757 41 C28 23.6291 -11.4156 1.9688 C.3 1 noname 0.0702 42 C29 23.8781 -12.8175 1.4048 C.3 1 noname 0.0666 43 O6 22.6400 -13.4505 1.1078 O.3 1 noname -0.3938 44 H1 25.4496 -1.7680 6.1774 H 1 noname 0.1507 45 H2 23.6845 -6.5011 5.8694 H 1 noname 0.0641 46 H3 22.8376 -3.7100 4.6274 H 1 noname 0.0648 47 H4 27.3526 -5.7930 2.7774 H 1 noname 0.0684 48 H5 24.2195 -8.1930 4.2264 H 1 noname 0.0653 49 H6 24.8945 1.8541 3.9205 H 1 noname 0.0535 50 H7 26.1005 0.9991 2.9245 H 1 noname 0.0535 51 H8 26.5625 1.6721 4.5015 H 1 noname 0.0535 52 H9 22.3324 -0.9098 1.5385 H 1 noname 0.0846 53 H10 19.9614 -1.7888 2.4175 H 1 noname 0.0638 54 H11 20.1683 -7.4068 0.9136 H 1 noname 0.0476 55 H12 18.4583 -6.6427 0.4446 H 1 noname 0.0673 56 H13 23.0543 -6.5807 0.5896 H 1 noname 0.0284 57 H14 21.8083 -6.5387 -0.6693 H 1 noname 0.0284 58 H15 22.2373 -7.1807 3.0896 H 1 noname 0.0284 59 H16 20.5173 -7.5317 3.3106 H 1 noname 0.0284 60 H17 16.5132 -1.6666 2.2797 H 1 noname 0.0296 61 H18 17.0612 -1.1766 0.6676 H 1 noname 0.0296 62 H19 18.1332 -1.0036 2.0587 H 1 noname 0.0296 63 H20 21.4582 -8.9667 -0.4223 H 1 noname 0.0293 64 H21 23.1692 -8.6177 -0.7392 H 1 noname 0.0293 65 H22 21.9322 -9.5737 3.2577 H 1 noname 0.0293 66 H23 20.7272 -9.5657 1.9547 H 1 noname 0.0293 67 H24 15.2361 -5.3826 -0.2402 H 1 noname 0.1257 68 H25 16.2311 -6.7336 -0.3202 H 1 noname 0.1257 69 H26 23.6722 -8.7856 1.6707 H 1 noname 0.0602 70 H27 24.5841 -10.9685 2.2478 H 1 noname 0.0590 71 H28 22.9961 -11.4945 2.8528 H 1 noname 0.0590 72 H29 24.4750 -12.7435 0.4948 H 1 noname 0.0587 73 H30 24.4180 -13.4135 2.1418 H 1 noname 0.0587 74 H31 22.7260 -14.3494 0.7299 H 1 noname 0.2101 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 44 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 45 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 46 1 19 12 17 2 20 12 47 1 21 13 17 1 22 13 48 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 49 1 29 18 50 1 30 18 51 1 31 19 52 1 32 20 22 1 33 20 23 2 34 22 24 2 35 22 25 1 36 23 26 1 37 23 53 1 38 25 27 1 39 25 28 1 40 26 29 1 41 26 27 2 42 27 30 1 43 28 31 1 44 28 32 1 45 28 54 1 46 29 33 2 47 29 34 1 48 30 35 2 49 30 55 1 50 31 36 1 51 31 56 1 52 31 57 1 53 32 37 1 54 32 58 1 55 32 59 1 56 33 35 1 57 34 60 1 58 34 61 1 59 34 62 1 60 35 38 1 61 36 39 1 62 36 63 1 63 36 64 1 64 37 39 1 65 37 65 1 66 37 66 1 67 38 67 1 68 38 68 1 69 39 40 1 70 39 69 1 71 40 41 1 72 41 42 1 73 41 70 1 74 41 71 1 75 42 43 1 76 42 72 1 77 42 73 1 78 43 74 1 @SUBSTRUCTURE 1 noname 1