@MOLECULE DB07043 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9871 -5.9622 -4.3317 O.2 1 noname -0.2946 2 C1 -6.0994 -4.8631 -4.9165 C.2 1 noname 0.0188 3 N1 -7.0704 -4.6821 -5.8220 N.3 1 noname -0.0857 4 C2 -5.2171 -3.8287 -4.6274 C.2 1 noname 0.0182 5 C3 -5.3334 -2.5760 -5.2839 C.2 1 noname 0.0743 6 C4 -4.1883 -4.0064 -3.6743 C.2 1 noname 0.0249 7 N2 -4.4569 -1.5616 -4.9874 N.2 1 noname -0.2131 8 N3 -6.2985 -2.3832 -6.1932 N.3 1 noname -0.1070 9 C5 -3.2940 -2.9378 -3.3791 C.2 1 noname -0.0038 10 C6 -3.4532 -1.6931 -4.0683 C.2 1 noname 0.0570 11 C7 -2.2214 -2.9892 -2.4595 C.2 1 noname 0.0550 12 N4 -2.6215 -0.6419 -3.8247 N.2 1 noname -0.2219 13 N5 -1.4360 -1.8809 -2.2628 N.2 1 noname -0.2316 14 N6 -1.8478 -4.1316 -1.8125 N.3 1 noname -0.0893 15 C8 -1.6080 -0.7076 -2.9208 C.2 1 noname 0.0709 16 C9 -2.4718 -4.6064 -0.5880 C.3 1 noname 0.0179 17 C10 -0.6416 -4.7345 -2.3084 C.3 1 noname 0.0179 18 C11 -0.7398 0.4389 -2.6687 C.3 1 noname 0.0855 19 C12 -1.3978 -4.6982 0.5356 C.3 1 noname 0.0193 20 C13 0.4114 -4.4816 -1.2108 C.3 1 noname 0.0193 21 C14 0.4592 0.3890 -3.6178 C.3 1 noname -0.0530 22 C15 -0.2464 0.3964 -1.2211 C.3 1 noname -0.0530 23 C16 -1.5223 1.7325 -2.9031 C.3 1 noname -0.0530 24 N7 -0.0708 -5.0489 0.0306 N.3 1 noname -0.0589 25 C17 0.7784 -5.9592 0.6548 C.2 1 noname 0.0857 26 N8 0.8014 -6.0750 2.0254 N.2 1 noname -0.2340 27 N9 1.6037 -6.8087 -0.0627 N.2 1 noname -0.2340 28 C18 1.5573 -7.0081 2.6798 C.2 1 noname 0.0096 29 C19 2.3719 -7.7693 0.5382 C.2 1 noname 0.0096 30 C20 2.3644 -7.9132 1.9467 C.2 1 noname -0.0296 31 H1 -7.2761 -3.7540 -6.1633 H 1 noname 0.1274 32 H2 -7.5967 -5.4738 -6.1633 H 1 noname 0.1274 33 H3 -4.0848 -4.9660 -3.1678 H 1 noname 0.0640 34 H4 -6.4909 -1.4528 -6.5359 H 1 noname 0.1258 35 H5 -6.8337 -3.1683 -6.5359 H 1 noname 0.1258 36 H6 -3.1886 -3.8352 -0.3058 H 1 noname 0.0448 37 H7 -2.8165 -5.6170 -0.8070 H 1 noname 0.0448 38 H8 -0.8322 -5.8058 -2.3722 H 1 noname 0.0448 39 H9 -0.3590 -4.1771 -3.2014 H 1 noname 0.0448 40 H10 -1.2822 -3.6979 0.9529 H 1 noname 0.0449 41 H11 -1.6788 -5.5294 1.1824 H 1 noname 0.0449 42 H12 1.3084 -5.0451 -1.4678 H 1 noname 0.0449 43 H13 0.4726 -3.4063 -1.0436 H 1 noname 0.0449 44 H14 1.3809 0.3507 -3.0371 H 1 noname 0.0240 45 H15 0.3885 -0.4988 -4.2462 H 1 noname 0.0240 46 H16 0.4625 1.2796 -4.2462 H 1 noname 0.0240 47 H17 -0.1385 -0.6409 -0.9043 H 1 noname 0.0240 48 H18 0.7177 0.9000 -1.1509 H 1 noname 0.0240 49 H19 -0.9671 0.9000 -0.5767 H 1 noname 0.0240 50 H20 -1.7896 2.1745 -1.9433 H 1 noname 0.0240 51 H21 -0.9059 2.4330 -3.4666 H 1 noname 0.0240 52 H22 -2.4289 1.5118 -3.4666 H 1 noname 0.0240 53 H23 1.5172 -7.0301 3.7688 H 1 noname 0.0841 54 H24 2.9819 -8.4115 -0.0970 H 1 noname 0.0841 55 H25 2.9526 -8.6849 2.4434 H 1 noname 0.0655 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 2 11 9 10 1 12 10 12 2 13 11 13 1 14 11 14 1 15 12 15 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 20 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 3 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 8 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 28 53 1 57 29 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1