@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447836 70 75 1 SMALL USER_CHARGES @ATOM 1 S1 21.5216 -1.7360 -5.6723 S.3 1 noname -0.1800 2 C1 23.1255 -1.4779 -6.2782 C.2 1 noname 0.0781 3 C2 20.9825 -1.9719 -7.3012 C.2 1 noname 0.0552 4 N1 23.2184 -1.5799 -7.6151 N.2 1 noname -0.2195 5 C3 24.2183 -1.1719 -5.4382 C.2 1 noname -0.0338 6 C4 19.6265 -2.2368 -7.6191 C.2 1 noname -0.0085 7 C5 22.0444 -1.8569 -8.1971 C.2 1 noname 0.0374 8 C6 24.0453 -1.1118 -4.0402 C.2 1 noname -0.0145 9 C7 25.4953 -0.9098 -5.9692 C.2 1 noname -0.0202 10 C8 18.6755 -2.3178 -6.5791 C.2 1 noname -0.0166 11 C9 19.1755 -2.4208 -8.9470 C.2 1 noname -0.0166 12 C10 25.1052 -0.7878 -3.1572 C.2 1 noname -0.0102 13 C11 26.5622 -0.5858 -5.1221 C.2 1 noname -0.0175 14 C12 17.3215 -2.5737 -6.8541 C.2 1 noname 0.0016 15 C13 17.8204 -2.6747 -9.2220 C.2 1 noname 0.0016 16 C14 26.3801 -0.5217 -3.7262 C.2 1 noname 0.0150 17 C15 24.8852 -0.7177 -1.6662 C.3 1 noname 0.0337 18 C16 16.8735 -2.7536 -8.1800 C.2 1 noname 0.0064 19 O1 27.4170 -0.2027 -2.8952 O.3 1 noname -0.2540 20 C17 25.8101 -1.7236 -0.9242 C.3 1 noname -0.0405 21 C18 25.1551 0.7242 -1.1562 C.3 1 noname -0.0405 22 C19 23.4302 -1.0647 -1.2292 C.3 1 noname -0.0405 23 C20 15.5125 -3.0066 -8.4599 C.2 1 noname 0.0847 24 C21 28.7730 -0.0386 -3.3211 C.3 1 noname 0.1525 25 C22 25.6461 -1.6076 0.6027 C.3 1 noname -0.0400 26 C23 25.0011 0.8122 0.3737 C.3 1 noname -0.0400 27 C24 23.2472 -0.9716 0.2977 C.3 1 noname -0.0400 28 O2 14.6545 -3.0775 -7.5519 O.2 1 noname -0.2598 29 O3 15.0745 -3.1835 -9.7258 O.3 1 noname -0.2191 30 O4 29.5959 0.1563 -2.1741 O.3 1 noname -0.3524 31 C25 25.9740 -0.1716 1.0487 C.3 1 noname -0.0475 32 C26 24.2001 -1.9565 0.9927 C.3 1 noname -0.0475 33 C27 23.5561 0.4603 0.7648 C.3 1 noname -0.0475 34 C28 29.3468 1.3194 -1.3881 C.3 1 noname 0.0730 35 C29 30.2597 1.3214 -0.1590 C.3 1 noname 0.0698 36 O5 29.9927 2.4874 0.6149 O.3 1 noname -0.3821 37 C30 30.7506 2.6515 1.8099 C.3 1 noname 0.0357 38 H1 21.9514 -1.9618 -9.2070 H 1 noname 0.0855 39 H2 23.1213 -1.3067 -3.6602 H 1 noname 0.0634 40 H3 25.6562 -0.9468 -6.9771 H 1 noname 0.0630 41 H4 18.9564 -2.1907 -5.6061 H 1 noname 0.0629 42 H5 19.8264 -2.3697 -9.7299 H 1 noname 0.0629 43 H6 27.4771 -0.3957 -5.5311 H 1 noname 0.0650 44 H7 16.6605 -2.6246 -6.0761 H 1 noname 0.0631 45 H8 17.5304 -2.7996 -10.1939 H 1 noname 0.0631 46 H9 26.8590 -1.5436 -1.1492 H 1 noname 0.0278 47 H10 25.5641 -2.7416 -1.2322 H 1 noname 0.0278 48 H11 24.4511 1.4162 -1.6231 H 1 noname 0.0278 49 H12 26.1621 1.0472 -1.4052 H 1 noname 0.0278 50 H13 22.7272 -0.3716 -1.6941 H 1 noname 0.0278 51 H14 23.1832 -2.0816 -1.5392 H 1 noname 0.0278 52 H15 29.1119 -0.9365 -3.8400 H 1 noname 0.0887 53 H16 28.8609 0.8223 -3.9860 H 1 noname 0.0887 54 H17 26.3280 -2.3035 1.0927 H 1 noname 0.0303 55 H18 25.2270 1.8273 0.7008 H 1 noname 0.0303 56 H19 22.2181 -1.2216 0.5557 H 1 noname 0.0303 57 H20 14.1125 -3.3555 -9.7848 H 1 noname 0.2216 58 H21 26.9989 0.0753 0.7687 H 1 noname 0.0272 59 H22 25.8760 -0.0945 2.1317 H 1 noname 0.0272 60 H23 24.0830 -1.8835 2.0747 H 1 noname 0.0272 61 H24 23.9690 -2.9755 0.6788 H 1 noname 0.0272 62 H25 22.8651 1.1593 0.2919 H 1 noname 0.0272 63 H26 23.4420 0.5284 1.8478 H 1 noname 0.0272 64 H27 29.5387 2.2134 -1.9820 H 1 noname 0.0591 65 H28 28.3108 1.3244 -1.0510 H 1 noname 0.0591 66 H29 30.0627 0.4295 0.4379 H 1 noname 0.0590 67 H30 31.3006 1.3204 -0.4820 H 1 noname 0.0590 68 H31 30.4506 3.5765 2.3019 H 1 noname 0.0529 69 H32 30.5665 1.8136 2.4829 H 1 noname 0.0529 70 H33 31.8135 2.7005 1.5720 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 38 1 13 8 12 1 14 8 39 1 15 9 13 2 16 9 40 1 17 10 14 1 18 10 41 1 19 11 15 2 20 11 42 1 21 12 16 2 22 12 17 1 23 13 16 1 24 13 43 1 25 14 18 2 26 14 44 1 27 15 18 1 28 15 45 1 29 16 19 1 30 17 20 1 31 17 21 1 32 17 22 1 33 18 23 1 34 19 24 1 35 20 25 1 36 20 46 1 37 20 47 1 38 21 26 1 39 21 48 1 40 21 49 1 41 22 27 1 42 22 50 1 43 22 51 1 44 23 28 2 45 23 29 1 46 24 30 1 47 24 52 1 48 24 53 1 49 25 31 1 50 25 32 1 51 25 54 1 52 26 33 1 53 26 31 1 54 26 55 1 55 27 32 1 56 27 33 1 57 27 56 1 58 29 57 1 59 30 34 1 60 31 58 1 61 31 59 1 62 32 60 1 63 32 61 1 64 33 62 1 65 33 63 1 66 34 35 1 67 34 64 1 68 34 65 1 69 35 36 1 70 35 66 1 71 35 67 1 72 36 37 1 73 37 68 1 74 37 69 1 75 37 70 1 @SUBSTRUCTURE 1 noname 1