@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447838 56 61 1 SMALL USER_CHARGES @ATOM 1 S1 1.6468 1.0977 -7.0577 S.3 1 noname -0.1802 2 C1 1.3568 0.9647 -5.3536 C.2 1 noname 0.0781 3 C2 2.0258 2.7717 -6.8236 C.2 1 noname 0.0550 4 N1 1.5377 2.1157 -4.6846 N.2 1 noname -0.2196 5 C3 0.9647 -0.2431 -4.7396 C.2 1 noname -0.0368 6 C4 2.4007 3.6187 -7.8955 C.2 1 noname -0.0085 7 C5 1.9077 3.1257 -5.4806 C.2 1 noname 0.0374 8 C6 0.7537 -0.3221 -3.3456 C.2 1 noname -0.0156 9 C7 0.7746 -1.4011 -5.5165 C.2 1 noname -0.0214 10 C8 2.4716 3.0878 -9.2015 C.2 1 noname -0.0166 11 C9 2.7127 4.9857 -7.7165 C.2 1 noname -0.0166 12 C10 0.3566 -1.5230 -2.7045 C.2 1 noname -0.0149 13 C11 0.3806 -2.6020 -4.9124 C.2 1 noname -0.0222 14 C12 2.8406 3.8928 -10.2914 C.2 1 noname 0.0016 15 C13 3.0826 5.7918 -8.8064 C.2 1 noname 0.0016 16 C14 0.1736 -2.6639 -3.5254 C.2 1 noname 0.0118 17 C15 0.1356 -1.5899 -1.2165 C.3 1 noname 0.0329 18 C16 3.1515 5.2568 -10.1103 C.2 1 noname 0.0064 19 O1 -0.2063 -3.8569 -3.0124 O.3 1 noname -0.2839 20 C17 1.0935 -2.6288 -0.5705 C.3 1 noname -0.0405 21 C18 0.3955 -0.2369 -0.4895 C.3 1 noname -0.0405 22 C19 -1.3343 -1.9849 -0.9045 C.3 1 noname -0.0405 23 C20 3.5215 6.0629 -11.2092 C.2 1 noname 0.0847 24 C21 0.8435 -2.7498 0.9434 C.3 1 noname -0.0400 25 C22 0.1595 -0.3449 1.0284 C.3 1 noname -0.0400 26 C23 -1.5654 -2.1099 0.6135 C.3 1 noname -0.0400 27 O2 3.8014 7.2749 -11.0732 O.2 1 noname -0.2598 28 O3 3.5894 5.5579 -12.4611 O.3 1 noname -0.2191 29 C24 1.1114 -1.3968 1.6204 C.3 1 noname -0.0475 30 C25 -0.6154 -3.1737 1.1924 C.3 1 noname -0.0475 31 C26 -1.2984 -0.7558 1.2905 C.3 1 noname -0.0475 32 H1 2.0837 4.0637 -5.1205 H 1 noname 0.0855 33 H2 0.8946 0.5199 -2.7895 H 1 noname 0.0634 34 H3 0.9176 -1.3820 -6.5274 H 1 noname 0.0630 35 H4 2.2546 2.1058 -9.3764 H 1 noname 0.0629 36 H5 2.6746 5.4128 -6.7905 H 1 noname 0.0629 37 H6 0.2456 -3.4339 -5.4874 H 1 noname 0.0650 38 H7 2.8815 3.4739 -11.2223 H 1 noname 0.0631 39 H8 3.3016 6.7758 -8.6403 H 1 noname 0.0631 40 H9 -0.2944 -4.5768 -3.6713 H 1 noname 0.2182 41 H10 0.9515 -3.6157 -1.0074 H 1 noname 0.0278 42 H11 2.1295 -2.3258 -0.7364 H 1 noname 0.0278 43 H12 -0.2744 0.5300 -0.8814 H 1 noname 0.0278 44 H13 1.4275 0.0790 -0.6504 H 1 noname 0.0278 45 H14 -2.0104 -1.2268 -1.3044 H 1 noname 0.0278 46 H15 -1.5854 -2.9428 -1.3564 H 1 noname 0.0278 47 H16 1.5134 -3.5018 1.3624 H 1 noname 0.0303 48 H17 0.3524 0.6211 1.4955 H 1 noname 0.0303 49 H18 -2.5974 -2.4078 0.7985 H 1 noname 0.0303 50 H19 3.8554 6.2170 -13.1351 H 1 noname 0.2216 51 H20 2.1453 -1.0967 1.4455 H 1 noname 0.0272 52 H21 0.9444 -1.4818 2.6955 H 1 noname 0.0272 53 H22 -0.7895 -3.2747 2.2655 H 1 noname 0.0272 54 H23 -0.8055 -4.1347 0.7135 H 1 noname 0.0272 55 H24 -1.9725 -0.0018 0.8825 H 1 noname 0.0272 56 H25 -1.4695 -0.8397 2.3645 H 1 noname 0.0272 @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 32 1 13 8 12 1 14 8 33 1 15 9 13 2 16 9 34 1 17 10 14 1 18 10 35 1 19 11 15 2 20 11 36 1 21 12 16 2 22 12 17 1 23 13 16 1 24 13 37 1 25 14 18 2 26 14 38 1 27 15 18 1 28 15 39 1 29 16 19 1 30 17 20 1 31 17 21 1 32 17 22 1 33 18 23 1 34 19 40 1 35 20 24 1 36 20 41 1 37 20 42 1 38 21 25 1 39 21 43 1 40 21 44 1 41 22 26 1 42 22 45 1 43 22 46 1 44 23 27 2 45 23 28 1 46 24 29 1 47 24 30 1 48 24 47 1 49 25 31 1 50 25 29 1 51 25 48 1 52 26 30 1 53 26 31 1 54 26 49 1 55 28 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 @SUBSTRUCTURE 1 noname 1