@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439868 79 85 1 SMALL USER_CHARGES @ATOM 1 S1 7.4821 -5.9465 0.8994 S.3 1 noname -0.1999 2 C1 5.7902 -5.9975 0.5185 C.2 1 noname 0.0381 3 C2 7.4850 -4.2886 0.4075 C.2 1 noname 0.0197 4 C3 4.9912 -7.1554 0.6535 C.2 1 noname 0.0010 5 C4 5.2482 -4.7785 0.0756 C.2 1 noname 0.0190 6 C5 6.2421 -3.7935 -0.0063 C.2 1 noname 0.0012 7 C6 8.6299 -3.4766 0.4055 C.2 1 noname -0.0230 8 C7 5.5471 -8.3933 1.0695 C.2 1 noname 0.0090 9 C8 3.6142 -7.0463 0.3636 C.2 1 noname -0.0248 10 C9 3.8692 -4.6834 -0.2262 C.2 1 noname 0.0055 11 C10 6.1400 -2.4546 -0.4412 C.2 1 noname -0.0374 12 C11 8.5249 -2.1426 -0.0273 C.2 1 noname -0.0524 13 C12 6.6610 -8.9632 0.4066 C.2 1 noname 0.0537 14 C13 4.9820 -9.0881 2.1615 C.2 1 noname -0.0200 15 C14 3.0602 -5.8283 -0.0642 C.2 1 noname -0.0215 16 N1 3.3162 -3.5075 -0.6052 N.3 1 noname -0.1347 17 C15 7.2839 -1.6336 -0.4492 C.2 1 noname -0.0550 18 O1 7.2019 -8.3392 -0.6931 O.3 1 noname -0.1934 19 C16 7.2159 -10.1881 0.8466 C.2 1 noname 0.0217 20 C17 5.5269 -10.3060 2.5995 C.2 1 noname -0.0510 21 C18 2.5762 -3.2985 -1.7210 C.2 1 noname 0.1298 22 C19 8.2928 -8.8151 -1.3830 C.2 1 noname -0.0514 23 C20 8.3388 -10.6990 0.1527 C.2 1 noname 0.0918 24 C21 6.6428 -10.8529 1.9496 C.2 1 noname -0.0099 25 O2 2.3022 -4.2184 -2.5249 O.2 1 noname -0.2757 26 C22 2.1352 -1.9315 -2.0240 C.3 1 noname 0.0343 27 N2 8.7377 -8.0701 -2.4479 N.3 1 noname -0.1049 28 C23 8.8747 -10.0170 -0.9530 C.2 1 noname 0.0683 29 O3 8.8877 -11.7669 0.5068 O.2 1 noname -0.2932 30 C24 1.1292 -1.3855 -0.9900 C.3 1 noname 0.0065 31 C25 9.8646 -8.3950 -3.2749 C.3 1 noname 0.0286 32 C26 8.0857 -6.8441 -2.8089 C.3 1 noname 0.0286 33 N3 1.6081 -1.4774 0.4099 N.3 1 noname -0.3014 34 C27 10.8834 -7.2450 -3.2058 C.3 1 noname 0.0599 35 C28 9.1005 -5.6961 -2.7128 C.3 1 noname 0.0599 36 C29 0.4811 -1.3124 1.3538 C.3 1 noname 0.0110 37 C30 2.6960 -0.5095 0.6629 C.3 1 noname -0.0005 38 O4 10.2394 -6.0091 -3.5127 O.3 1 noname -0.3786 39 C31 0.8261 -1.9653 2.7038 C.3 1 noname 0.0107 40 C32 3.3139 -0.6364 2.0669 C.3 1 noname -0.0275 41 N4 1.4280 -1.0503 3.6978 N.3 1 noname -0.3049 42 C33 2.3869 -0.0674 3.1529 C.3 1 noname -0.0008 43 C34 0.3950 -0.3523 4.4848 C.3 1 noname -0.0133 44 H1 9.5278 -3.8505 0.7125 H 1 noname 0.0637 45 H2 3.0022 -7.8592 0.4546 H 1 noname 0.0630 46 H3 5.2561 -2.0655 -0.7611 H 1 noname 0.0629 47 H4 9.3518 -1.5446 -0.0372 H 1 noname 0.0623 48 H5 4.1760 -8.7041 2.6565 H 1 noname 0.0630 49 H6 2.0602 -5.7763 -0.2612 H 1 noname 0.0639 50 H7 3.5111 -2.7305 -0.0591 H 1 noname 0.1371 51 H8 7.2129 -0.6656 -0.7651 H 1 noname 0.0622 52 H9 5.1149 -10.7900 3.3975 H 1 noname 0.0623 53 H10 7.0328 -11.7358 2.2827 H 1 noname 0.0631 54 H11 1.6522 -1.9225 -3.0008 H 1 noname 0.0374 55 H12 3.0061 -1.2805 -2.0749 H 1 noname 0.0374 56 H13 9.6836 -10.4129 -1.4250 H 1 noname 0.0702 57 H14 0.2122 -1.9664 -1.0989 H 1 noname 0.0435 58 H15 0.9002 -0.3465 -1.2319 H 1 noname 0.0435 59 H16 9.5275 -8.5049 -4.3068 H 1 noname 0.0459 60 H17 10.3714 -9.3129 -2.9898 H 1 noname 0.0459 61 H18 7.2327 -6.6001 -2.1748 H 1 noname 0.0459 62 H19 7.7336 -6.9160 -3.8387 H 1 noname 0.0459 63 H20 11.6834 -7.4250 -3.9237 H 1 noname 0.0580 64 H21 11.3074 -7.1969 -2.2018 H 1 noname 0.0580 65 H22 8.6465 -4.7721 -3.0698 H 1 noname 0.0580 66 H23 9.4065 -5.5680 -1.6738 H 1 noname 0.0580 67 H24 0.2231 -0.2604 1.4829 H 1 noname 0.0443 68 H25 -0.3947 -1.8343 0.9679 H 1 noname 0.0443 69 H26 2.3300 0.5084 0.5190 H 1 noname 0.0431 70 H27 3.4989 -0.6824 -0.0509 H 1 noname 0.0431 71 H28 1.5239 -2.7852 2.5259 H 1 noname 0.0443 72 H29 -0.0829 -2.4013 3.1218 H 1 noname 0.0443 73 H30 3.5578 -1.6773 2.2809 H 1 noname 0.0292 74 H31 4.2378 -0.0584 2.0780 H 1 noname 0.0292 75 H32 1.8549 0.7955 2.7489 H 1 noname 0.0430 76 H33 3.0068 0.2776 3.9809 H 1 noname 0.0430 77 H34 0.8679 0.2986 5.2208 H 1 noname 0.0394 78 H35 -0.2389 0.2476 3.8309 H 1 noname 0.0394 79 H36 -0.2199 -1.0802 5.0158 H 1 noname 0.0394 @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 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 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 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 57 1 52 30 58 1 53 31 34 1 54 31 59 1 55 31 60 1 56 32 35 1 57 32 61 1 58 32 62 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 63 1 63 34 64 1 64 35 38 1 65 35 65 1 66 35 66 1 67 36 39 1 68 36 67 1 69 36 68 1 70 37 40 1 71 37 69 1 72 37 70 1 73 39 41 1 74 39 71 1 75 39 72 1 76 40 42 1 77 40 73 1 78 40 74 1 79 41 43 1 80 41 42 1 81 42 75 1 82 42 76 1 83 43 77 1 84 43 78 1 85 43 79 1 @SUBSTRUCTURE 1 noname 1