@MOLECULE 57371009 74 77 1 SMALL USER_CHARGES @ATOM 1 N1 2.7131 2.4192 -7.0948 N.2 1 noname 0.0000 2 N2 8.9359 -9.4766 -6.0598 N.2 1 noname 0.0000 3 N3 2.1648 5.9324 -9.1705 N.3 1 noname 0.0000 4 N4 8.7596 -13.2947 -4.6443 N.3 1 noname 0.0000 5 C1 6.3893 -3.8901 -6.7855 C.3 1 noname 0.0000 6 C2 5.0893 -3.2787 -6.2840 C.3 1 noname 0.0000 7 C3 6.3578 -5.3233 -6.2659 C.3 1 noname 0.0000 8 C4 5.0116 -1.8598 -6.7489 C.3 1 noname 0.0000 9 C5 7.6445 -6.0117 -6.6857 C.3 1 noname 0.0000 10 C6 3.6932 -1.2709 -6.1797 C.3 1 noname 0.0000 11 C7 3.7791 0.1578 -6.6461 C.3 1 noname 0.0000 12 C8 7.5946 -7.4656 -6.2029 C.3 1 noname 0.0000 13 C9 2.7523 1.1964 -6.3112 C.3 1 noname 0.0000 14 C10 8.9575 -8.1205 -6.5232 C.3 1 noname 0.0000 15 C11 8.3994 -10.4669 -6.9161 C.2 1 noname 0.0000 16 C12 1.6825 3.2607 -6.6989 C.2 1 noname 0.0000 17 C13 9.3515 -9.8326 -4.8171 C.2 1 noname 0.0000 18 C14 3.5266 2.7962 -8.0983 C.2 1 noname 0.0000 19 C15 8.3174 -11.8205 -6.4701 C.2 1 noname 0.0000 20 C16 1.3854 4.4217 -7.4902 C.2 1 noname 0.0000 21 C17 9.3406 -11.1473 -4.2416 C.2 1 noname 0.0000 22 C18 3.3189 3.9725 -8.7787 C.2 1 noname 0.0000 23 C19 8.8098 -12.0661 -5.1126 C.2 1 noname 0.0000 24 C20 2.2786 4.7798 -8.5034 C.2 1 noname 0.0000 25 C21 7.9062 -10.2533 -8.2610 C.2 1 noname 0.0000 26 C22 0.8561 3.0871 -5.5315 C.2 1 noname 0.0000 27 C23 9.8784 -8.9026 -3.8195 C.3 1 noname 0.0000 28 C24 4.6862 2.1030 -8.7178 C.3 1 noname 0.0000 29 C25 7.8161 -12.8550 -7.2958 C.2 1 noname 0.0000 30 C26 0.2011 5.1635 -7.2488 C.2 1 noname 0.0000 31 C27 -0.1757 3.9724 -5.1766 C.2 1 noname 0.0000 32 C28 7.4191 -11.2941 -9.0833 C.2 1 noname 0.0000 33 C29 -0.5727 4.9444 -6.0957 C.2 1 noname 0.0000 34 C30 7.3733 -12.6066 -8.6015 C.2 1 noname 0.0000 35 H1 6.4302 -3.8806 -7.8813 H 1 noname 0.0000 36 H2 7.2550 -3.3493 -6.3832 H 1 noname 0.0000 37 H3 4.2326 -3.8209 -6.6910 H 1 noname 0.0000 38 H4 5.0680 -3.2929 -5.1890 H 1 noname 0.0000 39 H5 5.0431 -1.8331 -7.8451 H 1 noname 0.0000 40 H6 5.8986 -1.3251 -6.3892 H 1 noname 0.0000 41 H7 5.5010 -5.8530 -6.6937 H 1 noname 0.0000 42 H8 6.2698 -5.3199 -5.1719 H 1 noname 0.0000 43 H9 2.8125 -1.8051 -6.5970 H 1 noname 0.0000 44 H10 3.6362 -1.3514 -5.0856 H 1 noname 0.0000 45 H11 7.7426 -5.9927 -7.7743 H 1 noname 0.0000 46 H12 8.4904 -5.4737 -6.2422 H 1 noname 0.0000 47 H13 3.6857 0.0322 -7.7232 H 1 noname 0.0000 48 H14 4.7354 0.6090 -6.3270 H 1 noname 0.0000 49 H15 6.7610 -7.9823 -6.6916 H 1 noname 0.0000 50 H16 7.4000 -7.4864 -5.1259 H 1 noname 0.0000 51 H17 1.7758 0.6711 -6.3615 H 1 noname 0.0000 52 H18 2.9519 1.4325 -5.2446 H 1 noname 0.0000 53 H19 9.7176 -7.4938 -6.0532 H 1 noname 0.0000 54 H20 9.2065 -7.9945 -7.5918 H 1 noname 0.0000 55 H21 9.6646 -11.4218 -3.3372 H 1 noname 0.0000 56 H22 3.9389 4.3123 -9.4773 H 1 noname 0.0000 57 H23 7.8874 -9.3344 -8.6985 H 1 noname 0.0000 58 H24 0.9231 2.2817 -4.8935 H 1 noname 0.0000 59 H25 5.4543 1.7830 -8.0207 H 1 noname 0.0000 60 H26 9.1231 -8.1515 -3.5884 H 1 noname 0.0000 61 H27 10.1360 -9.4500 -2.9128 H 1 noname 0.0000 62 H28 10.7690 -8.4131 -4.2138 H 1 noname 0.0000 63 H29 4.3335 1.2443 -9.2890 H 1 noname 0.0000 64 H30 5.1061 2.7678 -9.4726 H 1 noname 0.0000 65 H31 7.7686 -13.8179 -6.9781 H 1 noname 0.0000 66 H32 -0.1033 5.8937 -7.8940 H 1 noname 0.0000 67 H33 7.0986 -11.1059 -10.0463 H 1 noname 0.0000 68 H34 -0.6722 3.8778 -4.2858 H 1 noname 0.0000 69 H35 -1.4128 5.5007 -5.9196 H 1 noname 0.0000 70 H36 7.0253 -13.3772 -9.1974 H 1 noname 0.0000 71 H37 2.8743 5.9964 -9.8288 H 1 noname 0.0000 72 H38 1.3047 5.9633 -9.6180 H 1 noname 0.0000 73 H39 9.1151 -13.3115 -3.7419 H 1 noname 0.0000 74 H40 7.8389 -13.5997 -4.6348 H 1 noname 0.0000 @BOND 1 1 13 1 2 1 16 1 3 1 18 2 4 2 14 1 5 2 15 1 6 2 17 2 7 3 24 1 8 3 71 1 9 3 72 1 10 4 23 1 11 4 73 1 12 4 74 1 13 5 6 1 14 5 7 1 15 5 35 1 16 5 36 1 17 6 8 1 18 6 37 1 19 6 38 1 20 7 9 1 21 7 41 1 22 7 42 1 23 8 10 1 24 8 39 1 25 8 40 1 26 9 12 1 27 9 45 1 28 9 46 1 29 10 11 1 30 10 43 1 31 10 44 1 32 11 13 1 33 11 47 1 34 11 48 1 35 12 14 1 36 12 49 1 37 12 50 1 38 13 51 1 39 13 52 1 40 14 53 1 41 14 54 1 42 15 19 1 43 15 25 2 44 16 20 1 45 16 26 2 46 17 21 1 47 17 27 1 48 18 22 1 49 18 28 1 50 19 23 1 51 19 29 2 52 20 24 1 53 20 30 2 54 21 23 2 55 21 55 1 56 22 24 2 57 22 56 1 58 25 32 1 59 25 57 1 60 26 31 1 61 26 58 1 62 27 60 1 63 27 61 1 64 27 62 1 65 28 59 1 66 28 63 1 67 28 64 1 68 29 34 1 69 29 65 1 70 30 33 1 71 30 66 1 72 31 33 2 73 31 68 1 74 32 34 2 75 32 67 1 76 33 69 1 77 34 70 1 @SUBSTRUCTURE 1 noname 1