@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447249 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 11.5777 -8.8977 2.4858 S.3 1 noname -0.2174 2 C1 10.4016 -8.8977 1.2189 C.2 1 noname 0.0926 3 C2 12.0047 -7.2836 2.0159 C.2 1 noname 0.0222 4 N1 9.5705 -9.9317 0.9589 N.2 1 noname -0.2106 5 C3 10.3476 -7.7316 0.4559 C.2 1 noname 0.0463 6 C4 11.2676 -6.7926 0.9329 C.2 1 noname 0.0607 7 C5 13.0096 -6.5885 2.7089 C.2 1 noname 0.0323 8 C6 8.6414 -9.9246 -0.0379 C.2 1 noname 0.0322 9 C7 9.4175 -7.6555 -0.6100 C.2 1 noname 0.0126 10 N2 11.4296 -5.5505 0.4399 N.3 1 noname -0.1327 11 O1 13.3346 -5.4205 2.3960 O.2 1 noname -0.2886 12 N3 13.6406 -7.2025 3.7320 N.3 1 noname -0.0712 13 C8 7.8164 -11.0786 -0.2199 C.2 1 noname -0.0300 14 C9 8.5614 -8.7575 -0.8369 C.2 1 noname -0.0015 15 C10 9.3204 -6.5424 -1.4740 C.2 1 noname -0.0397 16 C11 14.6776 -6.5824 4.4751 C.3 1 noname 0.0071 17 C12 7.9173 -12.1696 0.6791 C.2 1 noname -0.0339 18 C13 6.8813 -11.1955 -1.2799 C.2 1 noname -0.0339 19 C14 8.1743 -5.7174 -1.4559 C.2 1 noname -0.0437 20 C15 10.3604 -6.2524 -2.3850 C.2 1 noname -0.0437 21 C16 15.1915 -7.5634 5.5432 C.3 1 noname -0.0147 22 C17 7.1242 -13.3195 0.5321 C.2 1 noname -0.0532 23 C18 6.0862 -12.3445 -1.4319 C.2 1 noname -0.0532 24 C19 8.0783 -4.6143 -2.3219 C.2 1 noname -0.0567 25 C20 10.2614 -5.1503 -3.2509 C.2 1 noname -0.0567 26 C21 16.3245 -7.0013 6.3042 C.2 1 noname -0.0566 27 C22 6.2062 -13.4075 -0.5248 C.2 1 noname -0.0516 28 C23 9.1213 -4.3302 -3.2189 C.2 1 noname -0.0568 29 C24 17.6105 -7.5653 6.1973 C.2 1 noname -0.0179 30 C25 16.1345 -5.8973 7.1543 C.2 1 noname -0.0589 31 C26 18.7045 -7.0412 6.9194 C.2 1 noname 0.0262 32 C27 17.2135 -5.3682 7.8804 C.2 1 noname -0.0212 33 O2 19.9565 -7.5822 6.8185 O.3 1 noname -0.2672 34 C28 18.4994 -5.9281 7.7724 C.2 1 noname 0.0251 35 C29 20.2764 -8.6732 5.9505 C.3 1 noname 0.0424 36 O3 19.4594 -5.3161 8.5325 O.3 1 noname -0.2673 37 C30 20.8284 -5.7200 8.5846 C.3 1 noname 0.0424 38 H1 10.8865 -5.2384 -0.2990 H 1 noname 0.1243 39 H2 12.0915 -4.9594 0.8340 H 1 noname 0.1243 40 H3 13.3785 -8.1075 3.9631 H 1 noname 0.1313 41 H4 7.8853 -8.7035 -1.5999 H 1 noname 0.0652 42 H5 15.4955 -6.3144 3.8031 H 1 noname 0.0436 43 H6 14.2935 -5.6794 4.9531 H 1 noname 0.0436 44 H7 8.5753 -12.1375 1.4591 H 1 noname 0.0629 45 H8 6.7653 -10.4485 -1.9629 H 1 noname 0.0629 46 H9 7.4073 -5.9113 -0.8099 H 1 noname 0.0629 47 H10 11.1944 -6.8413 -2.4219 H 1 noname 0.0629 48 H11 14.3804 -7.8034 6.2332 H 1 noname 0.0329 49 H12 15.4945 -8.4854 5.0422 H 1 noname 0.0329 50 H13 7.2152 -14.0905 1.1942 H 1 noname 0.0622 51 H14 5.4202 -12.4065 -2.2028 H 1 noname 0.0622 52 H15 7.2492 -4.0192 -2.2979 H 1 noname 0.0622 53 H16 11.0173 -4.9462 -3.9049 H 1 noname 0.0622 54 H17 5.6281 -14.2415 -0.6337 H 1 noname 0.0622 55 H18 9.0492 -3.5301 -3.8479 H 1 noname 0.0622 56 H19 17.7474 -8.3652 5.5803 H 1 noname 0.0654 57 H20 15.2094 -5.4772 7.2483 H 1 noname 0.0626 58 H21 17.0594 -4.5671 8.4944 H 1 noname 0.0651 59 H22 21.3354 -8.9071 6.0565 H 1 noname 0.0535 60 H23 19.6924 -9.5551 6.2195 H 1 noname 0.0535 61 H24 20.0774 -8.4011 4.9135 H 1 noname 0.0535 62 H25 21.3633 -5.0609 9.2686 H 1 noname 0.0535 63 H26 20.9073 -6.7440 8.9526 H 1 noname 0.0535 64 H27 21.2844 -5.6440 7.5966 H 1 noname 0.0535 @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 5 9 2 9 5 6 1 10 6 10 1 11 7 11 2 12 7 12 1 13 8 13 1 14 8 14 2 15 9 15 1 16 9 14 1 17 10 38 1 18 10 39 1 19 12 16 1 20 12 40 1 21 13 17 2 22 13 18 1 23 14 41 1 24 15 19 2 25 15 20 1 26 16 21 1 27 16 42 1 28 16 43 1 29 17 22 1 30 17 44 1 31 18 23 2 32 18 45 1 33 19 24 1 34 19 46 1 35 20 25 2 36 20 47 1 37 21 26 1 38 21 48 1 39 21 49 1 40 22 27 2 41 22 50 1 42 23 27 1 43 23 51 1 44 24 28 2 45 24 52 1 46 25 28 1 47 25 53 1 48 26 29 2 49 26 30 1 50 27 54 1 51 28 55 1 52 29 31 1 53 29 56 1 54 30 32 2 55 30 57 1 56 31 33 1 57 31 34 2 58 32 34 1 59 32 58 1 60 33 35 1 61 34 36 1 62 35 59 1 63 35 60 1 64 35 61 1 65 36 37 1 66 37 62 1 67 37 63 1 68 37 64 1 @SUBSTRUCTURE 1 noname 1