@MOLECULE DB07088 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4019 -1.9537 -2.0612 O.2 1 noname -0.2904 2 C1 -3.8244 -3.0138 -1.7369 C.2 1 noname 0.0474 3 N1 -2.6511 -3.5636 -2.3631 N.3 1 noname -0.0715 4 C2 -4.2403 -3.9540 -0.6054 C.3 1 noname 0.0907 5 C3 -2.1138 -2.4259 -3.0961 C.3 1 noname 0.0278 6 N2 -5.1795 -3.4341 0.3664 N.3 1 noname -0.0533 7 C4 -4.9541 -5.2440 -1.0233 C.3 1 noname -0.0274 8 C5 -1.1031 -2.9316 -4.0066 C.2 1 noname -0.0443 9 C6 -5.6096 -2.0126 0.4822 C.2 1 noname 0.0584 10 C7 -5.4469 -4.5353 1.2926 C.3 1 noname 0.0068 11 C8 -5.5137 -5.7327 0.3217 C.3 1 noname -0.0379 12 C9 0.2445 -3.0888 -3.5409 C.2 1 noname -0.0439 13 C10 -1.5135 -3.2981 -5.3304 C.2 1 noname -0.0439 14 O2 -4.8784 -1.0466 0.1744 O.2 1 noname -0.2855 15 C11 -7.0150 -1.8541 1.0078 C.3 1 noname 0.1208 16 C12 1.2098 -3.6587 -4.4252 C.2 1 noname -0.0343 17 C13 -0.5474 -3.8684 -6.2128 C.2 1 noname -0.0343 18 O3 -7.2418 -0.4523 1.0301 O.3 1 noname -0.3688 19 C14 0.7947 -4.0443 -5.7419 C.2 1 noname -0.0251 20 C15 -8.5218 -0.2064 1.5955 C.3 1 noname 0.0583 21 C16 1.7119 -4.5998 -6.5785 C.2 1 noname -0.0768 22 C17 -8.8265 1.2896 1.5325 C.3 1 noname -0.0267 23 C18 -8.7133 -0.5342 3.0806 C.3 1 noname -0.0267 24 N3 1.3704 -4.9522 -7.7553 N.2 1 noname -0.2746 25 N4 2.9462 -4.7728 -6.1752 N.3 1 noname -0.1374 26 C19 -10.1317 1.3987 2.2853 C.3 1 noname -0.0507 27 C20 -9.9560 0.3024 3.3350 C.3 1 noname -0.0507 28 H1 -2.2955 -4.5070 -2.3034 H 1 noname 0.1314 29 H2 -3.2603 -4.0887 -0.1477 H 1 noname 0.0568 30 H3 -2.9226 -2.0229 -3.7056 H 1 noname 0.0483 31 H4 -1.6052 -1.7872 -2.3740 H 1 noname 0.0483 32 H5 -5.7907 -4.9804 -1.6704 H 1 noname 0.0288 33 H6 -4.2041 -5.9571 -1.3653 H 1 noname 0.0288 34 H7 -4.5761 -4.6448 1.9390 H 1 noname 0.0436 35 H8 -6.4322 -4.3709 1.7288 H 1 noname 0.0436 36 H9 -6.5664 -5.9697 0.1677 H 1 noname 0.0280 37 H10 -4.8325 -6.4961 0.6977 H 1 noname 0.0280 38 H11 0.5295 -2.7812 -2.5348 H 1 noname 0.0626 39 H12 -2.5413 -3.1460 -5.6599 H 1 noname 0.0626 40 H13 -7.7091 -2.2736 0.2795 H 1 noname 0.0664 41 H14 -7.0405 -2.1935 2.0433 H 1 noname 0.0664 42 H15 2.2416 -3.7965 -4.1020 H 1 noname 0.0630 43 H16 -0.8284 -4.1629 -7.2239 H 1 noname 0.0630 44 H17 -9.0981 -0.8844 0.9659 H 1 noname 0.0603 45 H18 -8.0634 1.8192 2.1029 H 1 noname 0.0293 46 H19 -9.0140 1.5578 0.4927 H 1 noname 0.0293 47 H20 -8.9691 -1.5887 3.1845 H 1 noname 0.0293 48 H21 -7.8828 -0.1163 3.6495 H 1 noname 0.0293 49 H22 1.3536 -5.9604 -7.8132 H 1 noname 0.1888 50 H23 3.3006 -5.7057 -6.0197 H 1 noname 0.1257 51 H24 3.5434 -3.9733 -6.0197 H 1 noname 0.1257 52 H25 -10.1577 2.3646 2.7897 H 1 noname 0.0267 53 H26 -10.9409 1.1128 1.6133 H 1 noname 0.0267 54 H27 -10.8044 -0.3721 3.2189 H 1 noname 0.0267 55 H28 -9.7899 0.8108 4.2847 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 26 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 7 32 1 35 7 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 20 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 27 54 1 57 27 55 1 @SUBSTRUCTURE 1 noname 1