@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439876 79 85 1 SMALL USER_CHARGES @ATOM 1 S1 8.4100 -5.9894 0.4461 S.3 1 noname -0.1999 2 C1 6.7000 -5.7233 0.5801 C.2 1 noname 0.0381 3 C2 8.5709 -4.3384 -0.0458 C.2 1 noname 0.0197 4 C3 5.7809 -6.7113 1.0002 C.2 1 noname 0.0010 5 C4 6.2849 -4.4143 0.2772 C.2 1 noname 0.0190 6 C5 7.3719 -3.6164 -0.0947 C.2 1 noname 0.0012 7 C6 9.7958 -3.7353 -0.3737 C.2 1 noname -0.0230 8 C7 6.2029 -8.0152 1.3712 C.2 1 noname 0.0090 9 C8 4.4159 -6.3532 1.0782 C.2 1 noname -0.0248 10 C9 4.9209 -4.0633 0.3983 C.2 1 noname 0.0055 11 C10 7.3909 -2.2603 -0.4856 C.2 1 noname -0.0374 12 C11 9.8138 -2.3843 -0.7636 C.2 1 noname -0.0524 13 C12 5.8138 -8.5801 2.6112 C.2 1 noname 0.0537 14 C13 7.0188 -8.7811 0.5093 C.2 1 noname -0.0200 15 C14 3.9929 -5.0482 0.7853 C.2 1 noname -0.0215 16 N1 4.4609 -2.8143 0.1633 N.3 1 noname -0.1347 17 C15 8.6148 -1.6493 -0.8186 C.2 1 noname -0.0550 18 O1 5.0288 -7.8561 3.4753 O.3 1 noname -0.1934 19 C16 6.2357 -9.8780 2.9843 C.2 1 noname 0.0217 20 C17 7.4407 -10.0700 0.8733 C.2 1 noname -0.0510 21 C18 4.1588 -1.9303 1.1444 C.2 1 noname 0.1298 22 C19 4.5797 -8.3291 4.6843 C.2 1 noname -0.0514 23 C20 5.8107 -10.3789 4.2393 C.2 1 noname 0.0918 24 C21 7.0517 -10.6179 2.1054 C.2 1 noname -0.0099 25 O2 4.3258 -2.1952 2.3574 O.2 1 noname -0.2757 26 C22 3.5978 -0.6273 0.7744 C.3 1 noname 0.0343 27 N2 3.7537 -7.5050 5.4083 N.3 1 noname -0.1049 28 C23 4.9837 -9.6120 5.0823 C.2 1 noname 0.0683 29 O3 6.1516 -11.5189 4.6283 O.2 1 noname -0.2932 30 C24 2.2278 -0.7792 0.0865 C.3 1 noname 0.0068 31 C25 3.3577 -6.2270 4.8914 C.3 1 noname 0.0286 32 C26 3.2017 -7.8110 6.6973 C.3 1 noname 0.0286 33 N3 1.2928 -1.6352 0.8595 N.3 1 noname -0.2988 34 C27 3.7536 -5.1230 5.8834 C.3 1 noname 0.0599 35 C28 3.5866 -6.7040 7.6923 C.3 1 noname 0.0599 36 C29 0.7747 -0.9091 2.0446 C.3 1 noname 0.0235 37 C30 0.1907 -2.1071 -0.0113 C.3 1 noname -0.0043 38 O4 3.2156 -5.4309 7.1674 O.3 1 noname -0.3786 39 C31 0.1817 -1.8250 3.0376 C.2 1 noname -0.0285 40 C32 0.6397 -3.3160 -0.8422 C.3 1 noname -0.0524 41 C33 0.9696 -2.8319 3.6296 C.2 1 noname -0.0181 42 C34 -1.1702 -1.6969 3.4126 C.2 1 noname -0.0181 43 C35 0.3896 -3.6829 4.5837 C.2 1 noname -0.0006 44 C36 -1.7053 -2.5749 4.3677 C.2 1 noname -0.0006 45 N4 -0.9143 -3.5298 4.9187 N.2 1 noname -0.2538 46 H1 10.6627 -4.2713 -0.3297 H 1 noname 0.0637 47 H2 3.7189 -7.0411 1.3673 H 1 noname 0.0630 48 H3 6.5348 -1.7113 -0.5346 H 1 noname 0.0629 49 H4 10.6967 -1.9353 -1.0066 H 1 noname 0.0623 50 H5 7.3057 -8.4070 -0.3966 H 1 noname 0.0630 51 H6 3.0029 -4.8122 0.8704 H 1 noname 0.0639 52 H7 4.3328 -2.5392 -0.7565 H 1 noname 0.1371 53 H8 8.6317 -0.6693 -1.1025 H 1 noname 0.0622 54 H9 8.0296 -10.6110 0.2394 H 1 noname 0.0623 55 H10 7.3646 -11.5569 2.3584 H 1 noname 0.0631 56 H11 4.2847 -0.1272 0.0905 H 1 noname 0.0374 57 H12 3.4957 -0.0082 1.6654 H 1 noname 0.0374 58 H13 4.6836 -10.0099 5.9694 H 1 noname 0.0702 59 H14 2.4027 -1.2141 -0.8973 H 1 noname 0.0435 60 H15 1.7897 0.2097 -0.0583 H 1 noname 0.0435 61 H16 2.2747 -6.2220 4.7704 H 1 noname 0.0459 62 H17 3.8056 -5.9890 3.9265 H 1 noname 0.0459 63 H18 3.5366 -8.7609 7.1054 H 1 noname 0.0459 64 H19 2.1137 -7.8410 6.6144 H 1 noname 0.0459 65 H20 3.3615 -4.1650 5.5425 H 1 noname 0.0580 66 H21 4.8415 -5.0619 5.9455 H 1 noname 0.0580 67 H22 3.0706 -6.8690 8.6384 H 1 noname 0.0580 68 H23 4.6635 -6.7290 7.8644 H 1 noname 0.0580 69 H24 1.5877 -0.3831 2.5436 H 1 noname 0.0481 70 H25 0.0477 -0.1621 1.7186 H 1 noname 0.0481 71 H26 -0.6602 -2.4300 0.5896 H 1 noname 0.0427 72 H27 -0.1422 -1.3060 -0.6742 H 1 noname 0.0427 73 H28 -0.1993 -3.6719 -1.4412 H 1 noname 0.0243 74 H29 1.4596 -3.0449 -1.5062 H 1 noname 0.0243 75 H30 0.9646 -4.1139 -0.1742 H 1 noname 0.0243 76 H31 1.9506 -2.9429 3.3727 H 1 noname 0.0642 77 H32 -1.7582 -0.9749 2.9967 H 1 noname 0.0642 78 H33 0.9465 -4.4108 5.0287 H 1 noname 0.0839 79 H34 -2.6823 -2.4948 4.6497 H 1 noname 0.0839 @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 46 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 47 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 48 1 22 12 17 1 23 12 49 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 50 1 28 15 51 1 29 16 21 1 30 16 52 1 31 17 53 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 54 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 55 1 44 26 30 1 45 26 56 1 46 26 57 1 47 27 31 1 48 27 32 1 49 28 58 1 50 30 33 1 51 30 59 1 52 30 60 1 53 31 34 1 54 31 61 1 55 31 62 1 56 32 35 1 57 32 63 1 58 32 64 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 65 1 63 34 66 1 64 35 38 1 65 35 67 1 66 35 68 1 67 36 39 1 68 36 69 1 69 36 70 1 70 37 40 1 71 37 71 1 72 37 72 1 73 39 41 2 74 39 42 1 75 40 73 1 76 40 74 1 77 40 75 1 78 41 43 1 79 41 76 1 80 42 44 2 81 42 77 1 82 43 45 2 83 43 78 1 84 44 45 1 85 44 79 1 @SUBSTRUCTURE 1 noname 1