@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444076 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 27.4719 -9.6167 1.2665 O.3 1 noname -0.3786 2 C1 27.8789 -10.9147 0.8426 C.3 1 noname 0.0595 3 C2 26.3008 -9.5807 2.0776 C.3 1 noname 0.0595 4 C3 28.0998 -11.8057 2.0726 C.3 1 noname 0.0223 5 C4 26.4948 -10.4856 3.3036 C.3 1 noname 0.0223 6 N1 26.8657 -11.8556 2.8887 N.3 1 noname -0.2929 7 C5 27.0457 -12.6956 4.0947 C.3 1 noname 0.0410 8 C6 27.1846 -14.1235 3.7658 C.2 1 noname 0.0133 9 N2 26.2366 -14.7215 3.0038 N.2 1 noname -0.2337 10 C7 28.2656 -14.8965 4.2188 C.2 1 noname -0.0200 11 C8 26.2245 -16.0275 2.6238 C.2 1 noname 0.0211 12 C9 28.3145 -16.2545 3.8738 C.2 1 noname -0.0351 13 C10 25.1525 -16.5155 1.8079 C.2 1 noname -0.0151 14 C11 27.3015 -16.8235 3.0849 C.2 1 noname -0.0138 15 C12 24.1504 -15.6774 1.2479 C.2 1 noname 0.0573 16 C13 25.0135 -17.8905 1.5049 C.2 1 noname 0.0281 17 N3 23.1504 -16.2094 0.5039 N.2 1 noname -0.2437 18 N4 24.1534 -14.3284 1.3899 N.3 1 noname -0.0977 19 N5 23.9874 -18.3574 0.7569 N.2 1 noname -0.2670 20 C14 23.0493 -17.5304 0.2550 C.2 1 noname 0.0850 21 C15 23.1853 -13.4503 0.8339 C.3 1 noname 0.0129 22 N6 22.0383 -18.0353 -0.4759 N.3 1 noname -0.0692 23 C16 23.7243 -12.0172 0.9770 C.3 1 noname -0.0349 24 C17 21.8313 -13.5713 1.5620 C.3 1 noname -0.0349 25 C18 21.0132 -17.2223 -1.0289 C.3 1 noname 0.0029 26 C19 22.7203 -11.0012 0.4120 C.3 1 noname -0.0255 27 C20 20.8252 -12.5572 0.9980 C.3 1 noname -0.0255 28 C21 19.9891 -18.0882 -1.7748 C.3 1 noname -0.0404 29 C22 21.3692 -11.1271 1.1321 C.3 1 noname 0.0542 30 C23 19.2470 -19.0282 -0.8108 C.3 1 noname -0.0549 31 O2 20.4452 -10.2141 0.5562 O.3 1 noname -0.3930 32 C24 18.2070 -19.8642 -1.5668 C.3 1 noname -0.0653 33 H1 28.8068 -10.8366 0.2766 H 1 noname 0.0579 34 H2 27.1078 -11.3536 0.2086 H 1 noname 0.0579 35 H3 26.1208 -8.5566 2.4056 H 1 noname 0.0579 36 H4 25.4448 -9.9246 1.4986 H 1 noname 0.0579 37 H5 28.9257 -11.4036 2.6627 H 1 noname 0.0454 38 H6 28.3638 -12.8066 1.7287 H 1 noname 0.0454 39 H7 25.5597 -10.5126 3.8647 H 1 noname 0.0454 40 H8 27.2768 -10.0616 3.9357 H 1 noname 0.0454 41 H9 26.1596 -12.5975 4.7248 H 1 noname 0.0497 42 H10 27.9096 -12.3445 4.6638 H 1 noname 0.0497 43 H11 28.9996 -14.4815 4.7929 H 1 noname 0.0642 44 H12 29.0905 -16.8315 4.1969 H 1 noname 0.0624 45 H13 27.3735 -17.8114 2.8469 H 1 noname 0.0645 46 H14 25.6794 -18.5754 1.8570 H 1 noname 0.0848 47 H15 24.8854 -13.9203 1.8750 H 1 noname 0.1299 48 H16 23.0533 -13.6683 -0.2279 H 1 noname 0.0468 49 H17 22.0082 -18.9923 -0.6239 H 1 noname 0.1312 50 H18 23.9063 -11.7972 2.0311 H 1 noname 0.0283 51 H19 24.6633 -11.9292 0.4300 H 1 noname 0.0283 52 H20 21.9722 -13.3862 2.6270 H 1 noname 0.0283 53 H21 21.4272 -14.5752 1.4290 H 1 noname 0.0283 54 H22 21.4521 -16.5112 -1.7308 H 1 noname 0.0433 55 H23 20.5061 -16.6702 -0.2348 H 1 noname 0.0433 56 H24 23.1113 -9.9931 0.5521 H 1 noname 0.0293 57 H25 22.5822 -11.1841 -0.6538 H 1 noname 0.0293 58 H26 20.6402 -12.7792 -0.0548 H 1 noname 0.0293 59 H27 19.8872 -12.6402 1.5471 H 1 noname 0.0293 60 H28 20.4991 -18.6762 -2.5398 H 1 noname 0.0279 61 H29 19.2640 -17.4322 -2.2598 H 1 noname 0.0279 62 H30 21.4972 -10.8851 2.1882 H 1 noname 0.0600 63 H31 18.7430 -18.4381 -0.0447 H 1 noname 0.0264 64 H32 19.9600 -19.6992 -0.3307 H 1 noname 0.0264 65 H33 19.5551 -10.2290 0.9652 H 1 noname 0.2104 66 H34 18.7019 -20.4671 -2.3277 H 1 noname 0.0230 67 H35 17.4799 -19.2051 -2.0427 H 1 noname 0.0230 68 H36 17.6919 -20.5211 -0.8657 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 33 1 5 2 34 1 6 3 5 1 7 3 35 1 8 3 36 1 9 4 6 1 10 4 37 1 11 4 38 1 12 5 6 1 13 5 39 1 14 5 40 1 15 6 7 1 16 7 8 1 17 7 41 1 18 7 42 1 19 8 9 2 20 8 10 1 21 9 11 1 22 10 12 2 23 10 43 1 24 11 13 1 25 11 14 2 26 12 14 1 27 12 44 1 28 13 15 2 29 13 16 1 30 14 45 1 31 15 17 1 32 15 18 1 33 16 19 2 34 16 46 1 35 17 20 2 36 18 21 1 37 18 47 1 38 19 20 1 39 20 22 1 40 21 23 1 41 21 24 1 42 21 48 1 43 22 25 1 44 22 49 1 45 23 26 1 46 23 50 1 47 23 51 1 48 24 27 1 49 24 52 1 50 24 53 1 51 25 28 1 52 25 54 1 53 25 55 1 54 26 29 1 55 26 56 1 56 26 57 1 57 27 29 1 58 27 58 1 59 27 59 1 60 28 30 1 61 28 60 1 62 28 61 1 63 29 31 1 64 29 62 1 65 30 32 1 66 30 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 32 68 1 @SUBSTRUCTURE 1 noname 1