@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446312 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 23.6740 -20.3454 -0.7977 O.3 1 noname -0.2640 2 C1 22.8299 -21.4014 -0.6417 C.2 1 noname 0.0397 3 C2 24.8480 -20.2724 0.0173 C.3 1 noname 0.0576 4 C3 22.0869 -21.5934 0.5423 C.2 1 noname 0.0291 5 C4 22.6869 -22.3134 -1.7036 C.2 1 noname -0.0182 6 C5 25.5510 -18.9323 -0.2436 C.3 1 noname -0.0035 7 N1 22.1748 -20.7143 1.5714 N.2 1 noname -0.2198 8 C6 21.2318 -22.7154 0.6744 C.2 1 noname 0.0234 9 C7 21.8308 -23.4214 -1.5796 C.2 1 noname -0.0464 10 C8 26.2140 -18.8722 -1.6206 C.3 1 noname 0.0003 11 C9 26.7160 -18.6742 0.7144 C.3 1 noname -0.0344 12 C10 21.5157 -20.8263 2.7525 C.2 1 noname 0.0107 13 C11 20.5267 -22.8784 1.8815 C.2 1 noname -0.0329 14 C12 21.1077 -23.6264 -0.3925 C.2 1 noname -0.0456 15 N2 27.2180 -17.8141 -1.4915 N.3 1 noname -0.3163 16 C13 27.8010 -18.0301 -0.1605 C.3 1 noname -0.0044 17 C14 21.7027 -19.8342 3.7526 C.2 1 noname -0.0584 18 C15 20.6717 -21.9453 2.9225 C.2 1 noname -0.0120 19 N3 22.4137 -18.6831 3.6856 N.3 1 noname -0.1051 20 C16 21.1647 -19.8571 5.0427 C.2 1 noname 0.0334 21 C17 22.2977 -18.0590 4.8797 C.2 1 noname 0.0129 22 C18 23.1297 -18.1350 2.6637 C.2 1 noname -0.0634 23 N4 21.5387 -18.7661 5.7258 N.2 1 noname -0.2185 24 C19 22.9077 -16.8209 5.1277 C.2 1 noname 0.0276 25 C20 23.7647 -16.8960 2.8497 C.2 1 noname -0.0170 26 C21 23.6467 -16.2269 4.0887 C.2 1 noname 0.0526 27 O2 24.2027 -15.0028 4.3358 O.3 1 noname -0.2656 28 C22 24.9597 -14.2967 3.3458 C.3 1 noname 0.0768 29 C23 25.3687 -12.9276 3.8969 C.3 1 noname 0.0703 30 O3 26.1716 -12.2535 2.9299 O.3 1 noname -0.3821 31 C24 26.6116 -10.9425 3.2659 C.3 1 noname 0.0357 32 H1 24.5900 -20.3273 1.0754 H 1 noname 0.0575 33 H2 25.5230 -21.0964 -0.2236 H 1 noname 0.0575 34 H3 23.2138 -22.1744 -2.5666 H 1 noname 0.0650 35 H4 24.8319 -18.1162 -0.1555 H 1 noname 0.0340 36 H5 21.7358 -24.0794 -2.3546 H 1 noname 0.0623 37 H6 26.7060 -19.8192 -1.8485 H 1 noname 0.0431 38 H7 25.4869 -18.6322 -2.3966 H 1 noname 0.0431 39 H8 27.0900 -19.6082 1.1365 H 1 noname 0.0283 40 H9 26.4080 -18.0002 1.5145 H 1 noname 0.0283 41 H10 19.9057 -23.6784 2.0115 H 1 noname 0.0630 42 H11 20.4896 -24.4364 -0.3135 H 1 noname 0.0629 43 H12 26.6960 -16.9371 -1.4325 H 1 noname 0.1222 44 H13 28.1280 -17.0811 0.2645 H 1 noname 0.0428 45 H14 28.6530 -18.7071 -0.2434 H 1 noname 0.0428 46 H15 20.1506 -22.0873 3.7886 H 1 noname 0.0646 47 H16 20.5756 -20.5961 5.4268 H 1 noname 0.0861 48 H17 23.2106 -18.5950 1.7587 H 1 noname 0.0797 49 H18 22.8066 -16.3589 6.0318 H 1 noname 0.0687 50 H19 24.2986 -16.4849 2.0837 H 1 noname 0.0663 51 H20 25.8577 -14.8627 3.0929 H 1 noname 0.0596 52 H21 24.3596 -14.1447 2.4468 H 1 noname 0.0596 53 H22 24.4726 -12.3425 4.1050 H 1 noname 0.0590 54 H23 25.9366 -13.0606 4.8180 H 1 noname 0.0590 55 H24 27.2606 -10.5704 2.4739 H 1 noname 0.0529 56 H25 25.7515 -10.2794 3.3680 H 1 noname 0.0529 57 H26 27.1666 -10.9664 4.2050 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 32 1 7 3 33 1 8 4 7 2 9 4 8 1 10 5 9 1 11 5 34 1 12 6 10 1 13 6 11 1 14 6 35 1 15 7 12 1 16 8 13 2 17 8 14 1 18 9 14 2 19 9 36 1 20 10 15 1 21 10 37 1 22 10 38 1 23 11 16 1 24 11 39 1 25 11 40 1 26 12 17 1 27 12 18 2 28 13 18 1 29 13 41 1 30 14 42 1 31 15 16 1 32 15 43 1 33 16 44 1 34 16 45 1 35 17 19 1 36 17 20 2 37 18 46 1 38 19 21 1 39 19 22 1 40 20 23 1 41 20 47 1 42 21 24 1 43 21 23 2 44 22 25 2 45 22 48 1 46 24 26 2 47 24 49 1 48 25 26 1 49 25 50 1 50 26 27 1 51 27 28 1 52 28 29 1 53 28 51 1 54 28 52 1 55 29 30 1 56 29 53 1 57 29 54 1 58 30 31 1 59 31 55 1 60 31 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1