@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439883 72 78 1 SMALL USER_CHARGES @ATOM 1 S1 5.9156 -4.3896 1.3423 S.3 1 noname -0.2059 2 C1 5.0526 -4.4775 -0.1615 C.2 1 noname 0.0406 3 C2 4.6406 -3.3906 1.9513 C.2 1 noname 0.0152 4 C3 5.4905 -5.2144 -1.2854 C.2 1 noname -0.0021 5 C4 3.8586 -3.7395 -0.1904 C.2 1 noname 0.0286 6 C5 3.6176 -3.1165 1.0354 C.2 1 noname 0.0036 7 C6 4.6006 -2.8745 3.2573 C.2 1 noname -0.0247 8 C7 6.6684 -6.0034 -1.2423 C.2 1 noname 0.0090 9 C8 4.7065 -5.1584 -2.4602 C.2 1 noname -0.0198 10 C9 3.0726 -3.7115 -1.3623 C.2 1 noname 0.0295 11 C10 2.5296 -2.3065 1.4215 C.2 1 noname -0.0413 12 C11 3.5136 -2.0695 3.6433 C.2 1 noname -0.0572 13 C12 6.8583 -6.9863 -0.2403 C.2 1 noname 0.0535 14 C13 7.6693 -5.8353 -2.2242 C.2 1 noname -0.0202 15 C14 3.5135 -4.4164 -2.4972 C.2 1 noname -0.0074 16 O1 1.9136 -3.0064 -1.4273 O.3 1 noname -0.2634 17 C15 2.4825 -1.7855 2.7285 C.2 1 noname -0.0564 18 O2 5.8844 -7.1992 0.7056 O.3 1 noname -0.1934 19 C16 8.0342 -7.7742 -0.2133 C.2 1 noname 0.0217 20 C17 8.8382 -6.6133 -2.2001 C.2 1 noname -0.0510 21 C18 0.6776 -3.7263 -1.3733 C.3 1 noname 0.1270 22 C19 5.9973 -8.1131 1.7266 C.2 1 noname -0.0514 23 C20 8.1622 -8.7401 0.8136 C.2 1 noname 0.0918 24 C21 9.0221 -7.5782 -1.1982 C.2 1 noname -0.0101 25 C22 -0.4403 -2.7743 -1.4212 C.2 1 noname 0.0559 26 N1 4.9633 -8.1781 2.6296 N.3 1 noname -0.1049 27 C23 7.1532 -8.9061 1.7796 C.2 1 noname 0.0683 28 O3 9.1781 -9.4670 0.8937 O.2 1 noname -0.2932 29 O4 -1.1773 -2.7093 -0.4112 O.2 1 noname -0.2859 30 N2 -0.6833 -1.9693 -2.4991 N.3 1 noname -0.0598 31 C24 4.8843 -9.0920 3.7326 C.3 1 noname 0.0286 32 C25 3.8373 -7.2951 2.5216 C.3 1 noname 0.0286 33 C26 0.1005 -1.9993 -3.6950 C.3 1 noname 0.0187 34 C27 -1.7383 -1.0043 -2.4941 C.3 1 noname 0.0187 35 C28 3.5993 -9.9259 3.6026 C.3 1 noname 0.0599 36 C29 2.5493 -8.1220 2.3957 C.3 1 noname 0.0599 37 C30 0.7065 -0.6073 -3.9300 C.3 1 noname 0.0113 38 C31 -1.1424 0.3915 -2.7340 C.3 1 noname 0.0113 39 O5 2.4763 -9.0559 3.4717 O.3 1 noname -0.3786 40 N3 -0.3674 0.4046 -3.9909 N.3 1 noname -0.3037 41 C32 0.2114 1.7405 -4.2109 C.3 1 noname -0.0132 42 H1 5.3505 -3.0815 3.9163 H 1 noname 0.0637 43 H2 4.9924 -5.6733 -3.2952 H 1 noname 0.0630 44 H3 1.7735 -2.0925 0.7716 H 1 noname 0.0629 45 H4 3.4735 -1.6895 4.5893 H 1 noname 0.0623 46 H5 7.5583 -5.1373 -2.9621 H 1 noname 0.0630 47 H6 2.9595 -4.3933 -3.3541 H 1 noname 0.0650 48 H7 1.6965 -1.1995 3.0135 H 1 noname 0.0622 49 H8 9.5551 -6.4762 -2.9131 H 1 noname 0.0623 50 H9 0.5936 -4.4213 -2.2101 H 1 noname 0.0670 51 H10 0.6276 -4.2923 -0.4402 H 1 noname 0.0670 52 H11 9.8771 -8.1381 -1.1921 H 1 noname 0.0631 53 H12 7.2871 -9.6010 2.5106 H 1 noname 0.0702 54 H13 5.7252 -9.7779 3.8006 H 1 noname 0.0459 55 H14 4.8383 -8.5210 4.6606 H 1 noname 0.0459 56 H15 3.8943 -6.6211 1.6657 H 1 noname 0.0459 57 H16 3.7773 -6.6881 3.4256 H 1 noname 0.0459 58 H17 -0.5464 -2.2483 -4.5369 H 1 noname 0.0449 59 H18 0.9094 -2.7282 -3.6610 H 1 noname 0.0449 60 H19 -2.4373 -1.2343 -3.3000 H 1 noname 0.0449 61 H20 -2.2913 -0.9883 -1.5531 H 1 noname 0.0449 62 H21 3.6692 -10.5678 2.7237 H 1 noname 0.0580 63 H22 3.4752 -10.5458 4.4906 H 1 noname 0.0580 64 H23 1.6844 -7.4590 2.4317 H 1 noname 0.0580 65 H24 2.5503 -8.6569 1.4448 H 1 noname 0.0580 66 H25 1.3994 -0.3763 -3.1180 H 1 noname 0.0443 67 H26 1.2544 -0.6163 -4.8729 H 1 noname 0.0443 68 H27 -0.4994 0.6556 -1.8910 H 1 noname 0.0443 69 H28 -1.9564 1.1146 -2.7990 H 1 noname 0.0443 70 H29 -0.5865 2.4826 -4.2628 H 1 noname 0.0394 71 H30 0.8913 2.0016 -3.3979 H 1 noname 0.0394 72 H31 0.7593 1.7516 -5.1538 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 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 17 48 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 49 1 36 21 25 1 37 21 50 1 38 21 51 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 52 1 44 25 29 2 45 25 30 1 46 26 31 1 47 26 32 1 48 27 53 1 49 30 33 1 50 30 34 1 51 31 35 1 52 31 54 1 53 31 55 1 54 32 36 1 55 32 56 1 56 32 57 1 57 33 37 1 58 33 58 1 59 33 59 1 60 34 38 1 61 34 60 1 62 34 61 1 63 35 39 1 64 35 62 1 65 35 63 1 66 36 39 1 67 36 64 1 68 36 65 1 69 37 40 1 70 37 66 1 71 37 67 1 72 38 40 1 73 38 68 1 74 38 69 1 75 40 41 1 76 41 70 1 77 41 71 1 78 41 72 1 @SUBSTRUCTURE 1 noname 1