@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439923 71 76 1 SMALL USER_CHARGES @ATOM 1 S1 9.5902 -5.4596 0.8936 S.3 1 noname -0.1999 2 C1 7.8762 -5.2876 0.6857 C.2 1 noname 0.0381 3 C2 9.7551 -3.8136 0.3926 C.2 1 noname 0.0197 4 C3 6.9531 -6.3345 0.9067 C.2 1 noname 0.0010 5 C4 7.4551 -4.0065 0.2887 C.2 1 noname 0.0190 6 C5 8.5521 -3.1575 0.1027 C.2 1 noname 0.0012 7 C6 10.9911 -3.1565 0.2697 C.2 1 noname -0.0230 8 C7 7.3791 -7.6425 1.2548 C.2 1 noname 0.0090 9 C8 5.5791 -6.0475 0.7557 C.2 1 noname -0.0248 10 C9 6.0761 -3.7355 0.1197 C.2 1 noname 0.0055 11 C10 8.5810 -1.8124 -0.3262 C.2 1 noname -0.0374 12 C11 11.0160 -1.8165 -0.1552 C.2 1 noname -0.0524 13 C12 8.3230 -8.3434 0.4648 C.2 1 noname 0.0537 14 C13 6.8410 -8.2824 2.3928 C.2 1 noname -0.0200 15 C14 5.1480 -4.7674 0.3718 C.2 1 noname -0.0215 16 N1 5.6420 -2.4994 -0.2261 N.3 1 noname -0.1347 17 C15 9.8150 -1.1474 -0.4521 C.2 1 noname -0.0550 18 O1 8.8340 -7.7633 -0.6720 O.3 1 noname -0.1934 19 C16 8.7330 -9.6503 0.8189 C.2 1 noname 0.0217 20 C17 7.2440 -9.5793 2.7479 C.2 1 noname -0.0510 21 C18 4.8269 -2.2144 -1.2711 C.2 1 noname 0.1298 22 C19 9.7780 -8.3583 -1.4760 C.2 1 noname -0.0514 23 C20 9.6819 -10.2963 -0.0090 C.2 1 noname 0.0918 24 C21 8.1879 -10.2613 1.9660 C.2 1 noname -0.0099 25 O2 4.3649 -3.1033 -2.0231 O.2 1 noname -0.2757 26 C22 4.5099 -0.8133 -1.5621 C.3 1 noname 0.0340 27 N2 10.2419 -7.6313 -2.5459 N.3 1 noname -0.1049 28 C23 10.2049 -9.6533 -1.1459 C.2 1 noname 0.0683 29 O3 10.0879 -11.4512 0.2510 O.2 1 noname -0.2932 30 C24 5.1048 -0.3843 -2.9120 C.3 1 noname 0.0036 31 C25 11.2278 -8.0772 -3.4868 C.3 1 noname 0.0286 32 C26 9.7678 -6.2992 -2.7898 C.3 1 noname 0.0286 33 N3 4.8058 1.0357 -3.1329 N.3 1 noname -0.3139 34 C27 12.4208 -7.1071 -3.4658 C.3 1 noname 0.0599 35 C28 10.9598 -5.3301 -2.7498 C.3 1 noname 0.0599 36 C29 5.3818 1.4827 -4.4079 C.3 1 noname 0.0188 37 O4 11.9578 -5.7731 -3.6677 O.3 1 noname -0.3786 38 C30 5.0207 2.9517 -4.6568 C.3 1 noname 0.0588 39 O5 5.5797 3.7688 -3.6308 O.3 1 noname -0.3832 40 C31 5.3317 5.1679 -3.7238 C.3 1 noname 0.0356 41 H1 11.8591 -3.6475 0.4837 H 1 noname 0.0637 42 H2 4.8800 -6.7754 0.9128 H 1 noname 0.0630 43 H3 7.7260 -1.3084 -0.5531 H 1 noname 0.0629 44 H4 11.9080 -1.3294 -0.2491 H 1 noname 0.0623 45 H5 6.1540 -7.8024 2.9789 H 1 noname 0.0630 46 H6 4.1480 -4.5874 0.2718 H 1 noname 0.0639 47 H7 5.9970 -1.7493 0.2748 H 1 noname 0.1371 48 H8 9.8380 -0.1753 -0.7630 H 1 noname 0.0622 49 H9 6.8489 -10.0263 3.5759 H 1 noname 0.0623 50 H10 8.4728 -11.2053 2.2350 H 1 noname 0.0631 51 H11 4.9198 -0.1723 -0.7790 H 1 noname 0.0374 52 H12 3.4268 -0.6913 -1.5850 H 1 noname 0.0374 53 H13 10.8939 -10.1442 -1.7118 H 1 noname 0.0702 54 H14 4.6678 -0.9822 -3.7139 H 1 noname 0.0432 55 H15 6.1868 -0.5302 -2.8969 H 1 noname 0.0432 56 H16 10.7888 -8.0691 -4.4857 H 1 noname 0.0459 57 H17 11.6028 -9.0802 -3.2947 H 1 noname 0.0459 58 H18 9.0267 -5.9611 -2.0648 H 1 noname 0.0459 59 H19 9.3148 -6.2582 -3.7808 H 1 noname 0.0459 60 H20 3.7907 1.1207 -3.2159 H 1 noname 0.1223 61 H21 13.1207 -7.3711 -4.2587 H 1 noname 0.0580 62 H22 12.9277 -7.1761 -2.5027 H 1 noname 0.0580 63 H23 11.3757 -5.3071 -1.7417 H 1 noname 0.0580 64 H24 10.6277 -4.3281 -3.0237 H 1 noname 0.0580 65 H25 6.4677 1.3827 -4.3789 H 1 noname 0.0451 66 H26 4.9867 0.8778 -5.2259 H 1 noname 0.0451 67 H27 5.4217 3.2568 -5.6248 H 1 noname 0.0579 68 H28 3.9357 3.0618 -4.6678 H 1 noname 0.0579 69 H29 5.8076 5.6729 -2.8837 H 1 noname 0.0529 70 H30 5.7436 5.5569 -4.6557 H 1 noname 0.0529 71 H31 4.2576 5.3579 -3.6937 H 1 noname 0.0529 @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 41 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 42 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 43 1 22 12 17 1 23 12 44 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 45 1 28 15 46 1 29 16 21 1 30 16 47 1 31 17 48 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 49 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 50 1 44 26 30 1 45 26 51 1 46 26 52 1 47 27 31 1 48 27 32 1 49 28 53 1 50 30 33 1 51 30 54 1 52 30 55 1 53 31 34 1 54 31 56 1 55 31 57 1 56 32 35 1 57 32 58 1 58 32 59 1 59 33 36 1 60 33 60 1 61 34 37 1 62 34 61 1 63 34 62 1 64 35 37 1 65 35 63 1 66 35 64 1 67 36 38 1 68 36 65 1 69 36 66 1 70 38 39 1 71 38 67 1 72 38 68 1 73 39 40 1 74 40 69 1 75 40 70 1 76 40 71 1 @SUBSTRUCTURE 1 noname 1