@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447835 73 78 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4568 -8.6113 -5.8576 S.3 1 noname -0.1802 2 C1 0.9460 -7.6803 -6.2776 C.2 1 noname 0.0782 3 C2 -0.9018 -8.6583 -7.5296 C.2 1 noname 0.0550 4 N1 1.0230 -7.4243 -7.5935 N.2 1 noname -0.2196 5 C3 1.9090 -7.2813 -5.3136 C.2 1 noname -0.0409 6 C4 -2.0428 -9.3582 -7.9965 C.2 1 noname -0.0085 7 C5 0.0160 -7.9492 -8.3015 C.2 1 noname 0.0374 8 C6 3.1109 -6.5993 -5.6345 C.2 1 noname -0.0179 9 C7 1.6589 -7.6012 -3.9615 C.2 1 noname -0.0163 10 C8 -2.3889 -9.4262 -9.3644 C.2 1 noname -0.0166 11 C9 -2.8679 -10.0291 -7.0685 C.2 1 noname -0.0166 12 C10 4.0208 -6.2912 -4.6075 C.2 1 noname -0.0244 13 C11 3.4668 -6.1942 -7.0095 C.3 1 noname 0.0064 14 C12 2.5598 -7.2912 -2.9155 C.2 1 noname -0.0207 15 C13 -3.5169 -10.1481 -9.7904 C.2 1 noname 0.0016 16 C14 -3.9959 -10.7511 -7.4934 C.2 1 noname 0.0016 17 C15 3.7668 -6.6392 -3.2684 C.2 1 noname 0.0133 18 C16 2.2588 -7.6522 -1.4815 C.3 1 noname 0.0322 19 C17 -4.3350 -10.8240 -8.8613 C.2 1 noname 0.0064 20 O1 4.6767 -6.3472 -2.2934 O.3 1 noname -0.2539 21 C18 3.3327 -8.6271 -0.9224 C.3 1 noname -0.0405 22 C19 2.2107 -6.3731 -0.5984 C.3 1 noname -0.0405 23 C20 0.8837 -8.3631 -1.2944 C.3 1 noname -0.0405 24 C21 -5.4620 -11.5570 -9.2953 C.2 1 noname 0.0847 25 C22 6.0786 -6.2461 -2.5473 C.3 1 noname 0.1525 26 C23 3.0687 -8.9581 0.5585 C.3 1 noname -0.0400 27 C24 1.9557 -6.7251 0.8785 C.3 1 noname -0.0400 28 C25 0.6077 -8.7130 0.1785 C.3 1 noname -0.0400 29 O2 -6.2000 -12.1679 -8.4902 O.2 1 noname -0.2598 30 O3 -5.7900 -11.6329 -10.6042 O.3 1 noname -0.2191 31 O4 6.7486 -6.2191 -1.2913 O.3 1 noname -0.3524 32 C26 3.0716 -7.6580 1.3835 C.3 1 noname -0.0475 33 C27 1.7066 -9.6570 0.6945 C.3 1 noname -0.0475 34 C28 0.5947 -7.4240 1.0165 C.3 1 noname -0.0475 35 C29 8.1715 -6.2430 -1.3273 C.3 1 noname 0.0730 36 C30 8.7074 -6.2600 0.1076 C.3 1 noname 0.0698 37 O5 10.1313 -6.2959 0.0787 O.3 1 noname -0.3821 38 C31 10.7943 -6.3089 1.3387 C.3 1 noname 0.0357 39 H1 -0.0509 -7.8422 -9.3134 H 1 noname 0.0855 40 H2 0.7909 -8.0812 -3.7305 H 1 noname 0.0634 41 H3 -1.8220 -8.9571 -10.0713 H 1 noname 0.0629 42 H4 -2.6559 -10.0041 -6.0705 H 1 noname 0.0629 43 H5 4.8858 -5.8042 -4.8414 H 1 noname 0.0653 44 H6 3.5278 -7.0751 -7.6504 H 1 noname 0.0280 45 H7 2.7088 -5.5142 -7.3974 H 1 noname 0.0280 46 H8 4.4297 -5.6822 -7.0454 H 1 noname 0.0280 47 H9 -3.7340 -10.1810 -10.7873 H 1 noname 0.0631 48 H10 -4.5689 -11.2270 -6.7954 H 1 noname 0.0631 49 H11 3.3237 -9.5530 -1.5003 H 1 noname 0.0278 50 H12 4.3297 -8.1951 -0.9854 H 1 noname 0.0278 51 H13 1.4147 -5.7151 -0.9494 H 1 noname 0.0278 52 H14 3.1507 -5.8271 -0.6473 H 1 noname 0.0278 53 H15 0.8647 -9.2900 -1.8703 H 1 noname 0.0278 54 H16 0.0797 -7.7121 -1.6434 H 1 noname 0.0278 55 H17 6.4176 -7.1141 -3.1173 H 1 noname 0.0887 56 H18 6.2996 -5.3321 -3.1003 H 1 noname 0.0887 57 H19 3.8516 -9.6210 0.9255 H 1 noname 0.0303 58 H20 1.9526 -5.8100 1.4725 H 1 noname 0.0303 59 H21 -0.3602 -9.2070 0.2586 H 1 noname 0.0303 60 H22 -6.5891 -12.1718 -10.7731 H 1 noname 0.2216 61 H23 4.0376 -7.1620 1.2816 H 1 noname 0.0272 62 H24 2.9036 -7.8920 2.4356 H 1 noname 0.0272 63 H25 1.7056 -10.5770 0.1086 H 1 noname 0.0272 64 H26 1.5196 -9.9030 1.7406 H 1 noname 0.0272 65 H27 -0.1972 -6.7630 0.6626 H 1 noname 0.0272 66 H28 0.4096 -7.6680 2.0636 H 1 noname 0.0272 67 H29 8.5134 -7.1389 -1.8473 H 1 noname 0.0591 68 H30 8.5444 -5.3580 -1.8443 H 1 noname 0.0591 69 H31 8.3683 -5.3639 0.6286 H 1 noname 0.0590 70 H32 8.3274 -7.1439 0.6207 H 1 noname 0.0590 71 H33 11.8712 -6.3369 1.1758 H 1 noname 0.0529 72 H34 10.5412 -5.4088 1.9007 H 1 noname 0.0529 73 H35 10.4932 -7.1888 1.9077 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 1 6 3 7 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 2 11 6 11 1 12 7 39 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 40 1 17 10 15 1 18 10 41 1 19 11 16 2 20 11 42 1 21 12 17 2 22 12 43 1 23 13 44 1 24 13 45 1 25 13 46 1 26 14 18 1 27 14 17 1 28 15 19 2 29 15 47 1 30 16 19 1 31 16 48 1 32 17 20 1 33 18 21 1 34 18 22 1 35 18 23 1 36 19 24 1 37 20 25 1 38 21 26 1 39 21 49 1 40 21 50 1 41 22 27 1 42 22 51 1 43 22 52 1 44 23 28 1 45 23 53 1 46 23 54 1 47 24 29 2 48 24 30 1 49 25 31 1 50 25 55 1 51 25 56 1 52 26 32 1 53 26 33 1 54 26 57 1 55 27 34 1 56 27 32 1 57 27 58 1 58 28 33 1 59 28 34 1 60 28 59 1 61 30 60 1 62 31 35 1 63 32 61 1 64 32 62 1 65 33 63 1 66 33 64 1 67 34 65 1 68 34 66 1 69 35 36 1 70 35 67 1 71 35 68 1 72 36 37 1 73 36 69 1 74 36 70 1 75 37 38 1 76 38 71 1 77 38 72 1 78 38 73 1 @SUBSTRUCTURE 1 noname 1