@MOLECULE DB06910 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4367 -2.2359 1.8367 O.2 1 noname -0.2895 2 C1 0.2987 -2.7709 2.6944 C.2 1 noname -0.0271 3 N1 1.4036 -3.7072 2.3512 N.3 1 noname -0.0544 4 N2 0.1534 -2.5330 4.1526 N.3 1 noname -0.0544 5 C2 2.7613 -3.1443 2.5314 C.3 1 noname 0.0513 6 C3 1.1764 -5.0210 1.8926 C.3 1 noname 0.0253 7 C4 1.1456 -1.5682 4.6112 C.3 1 noname 0.0513 8 C5 -0.8081 -3.1524 4.9773 C.3 1 noname 0.0253 9 C6 3.2401 -3.0923 4.0255 C.3 1 noname 0.0979 10 C7 3.7623 -3.9521 1.7028 C.3 1 noname -0.0090 11 C8 1.1160 -5.9120 3.0095 C.2 1 noname -0.0857 12 C9 2.3834 -2.3462 5.1012 C.3 1 noname 0.0979 13 C10 1.5439 -0.6552 3.4498 C.3 1 noname -0.0090 14 C11 -1.9955 -2.3560 5.0061 C.2 1 noname -0.0857 15 O2 3.5257 -4.4079 4.4771 O.3 1 noname -0.3886 16 C12 3.3915 -3.8864 0.2922 C.2 1 noname -0.0542 17 C13 0.0137 -6.6209 3.2358 C.2 1 noname -0.0932 18 O3 3.2192 -1.4800 5.8545 O.3 1 noname -0.3886 19 C14 2.5376 0.3109 3.9090 C.2 1 noname -0.0542 20 C15 -3.1490 -2.8667 4.5850 C.2 1 noname -0.0932 21 C16 4.1585 -4.5484 -0.6595 C.2 1 noname -0.0568 22 C17 2.2716 -3.1620 -0.0990 C.2 1 noname -0.0568 23 C18 3.0533 1.2511 3.0246 C.2 1 noname -0.0568 24 C19 2.9678 0.2905 5.2306 C.2 1 noname -0.0568 25 C20 3.8055 -4.4859 -2.0025 C.2 1 noname -0.0604 26 C21 1.9186 -3.0996 -1.4420 C.2 1 noname -0.0604 27 C22 3.9993 2.1709 3.4618 C.2 1 noname -0.0604 28 C23 3.9138 1.2104 5.6678 C.2 1 noname -0.0604 29 C24 2.6855 -3.7615 -2.3937 C.2 1 noname -0.0616 30 C25 4.4296 2.1505 4.7834 C.2 1 noname -0.0616 31 H1 2.6668 -2.1253 2.1562 H 1 noname 0.0504 32 H2 0.1894 -5.0218 1.4301 H 1 noname 0.0480 33 H3 2.0525 -5.3013 1.3078 H 1 noname 0.0480 34 H4 0.6907 -0.9819 5.4095 H 1 noname 0.0504 35 H5 -1.0679 -4.0954 4.4964 H 1 noname 0.0480 36 H6 -0.3980 -3.1504 5.9872 H 1 noname 0.0480 37 H7 4.1778 -2.5373 3.9959 H 1 noname 0.0645 38 H8 4.7302 -3.4570 1.7817 H 1 noname 0.0333 39 H9 3.6601 -4.9982 1.9913 H 1 noname 0.0333 40 H10 1.9374 -6.0555 3.7116 H 1 noname 0.0583 41 H11 2.0001 -3.1029 5.7857 H 1 noname 0.0645 42 H12 2.0469 -1.2712 2.7044 H 1 noname 0.0333 43 H13 0.6652 -0.0728 3.1727 H 1 noname 0.0333 44 H14 -2.0221 -1.3257 5.3608 H 1 noname 0.0583 45 H15 3.5290 -4.4231 5.4370 H 1 noname 0.2106 46 H16 -0.9486 -6.1175 3.3285 H 1 noname 0.0535 47 H17 0.0726 -7.7054 3.3285 H 1 noname 0.0535 48 H18 3.0741 -1.6304 6.7915 H 1 noname 0.2106 49 H19 -4.0039 -2.2128 4.4124 H 1 noname 0.0535 50 H20 -3.2396 -3.9391 4.4124 H 1 noname 0.0535 51 H21 5.0367 -5.1164 -0.3527 H 1 noname 0.0625 52 H22 1.6702 -2.6430 0.6473 H 1 noname 0.0625 53 H23 2.7159 1.2671 1.9883 H 1 noname 0.0625 54 H24 2.5634 -0.4467 5.9241 H 1 noname 0.0625 55 H25 4.4069 -5.0050 -2.7488 H 1 noname 0.0622 56 H26 1.0404 -2.5315 -1.7489 H 1 noname 0.0622 57 H27 4.4037 2.9082 2.7683 H 1 noname 0.0622 58 H28 4.2512 1.1944 6.7041 H 1 noname 0.0622 59 H29 2.4087 -3.7125 -3.4469 H 1 noname 0.0622 60 H30 5.1714 2.8718 5.1262 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 9 15 1 15 9 12 1 16 10 16 1 17 11 17 2 18 12 18 1 19 13 19 1 20 14 20 2 21 16 21 2 22 16 22 1 23 19 23 2 24 19 24 1 25 21 25 1 26 22 26 2 27 23 27 1 28 24 28 2 29 25 29 2 30 26 29 1 31 27 30 2 32 28 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 14 44 1 47 15 45 1 48 17 46 1 49 17 47 1 50 18 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 30 60 1 @SUBSTRUCTURE 1 noname 1