@MOLECULE 13530 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 5.9800 8.8852 -7.7653 O.2 1 noname -0.2776 2 C1 7.0887 9.3925 -7.4898 C.2 1 noname 0.0844 3 N1 7.4179 10.7212 -7.8591 N.3 1 noname -0.1407 4 C2 8.1062 8.6605 -6.7783 C.2 1 noname -0.0095 5 C3 6.6238 11.4913 -8.5969 C.2 1 noname -0.0318 6 C4 7.6558 7.3506 -6.4483 C.2 1 noname -0.0098 7 C5 9.3585 9.2268 -6.3762 C.2 1 noname -0.0098 8 C6 5.6289 10.9949 -9.4954 C.2 1 noname -0.0319 9 C7 6.7785 12.8962 -8.3830 C.2 1 noname -0.0566 10 C8 8.5122 6.5383 -5.6694 C.2 1 noname -0.0365 11 C9 10.1989 8.4294 -5.5644 C.2 1 noname -0.0365 12 C10 4.7531 11.9164 -10.1139 C.2 1 noname -0.0284 13 C11 5.9151 13.8462 -8.9991 C.2 1 noname -0.0595 14 C12 9.7637 7.0977 -5.2739 C.2 1 noname -0.0260 15 N2 3.8163 11.3274 -10.8994 N.3 1 noname 0.0308 16 C13 4.9045 13.3271 -9.8494 C.2 1 noname -0.0526 17 C14 10.7345 6.1889 -4.6749 C.3 1 noname 0.0235 18 C15 2.9170 12.0671 -11.5575 C.2 1 noname 0.0896 19 C16 3.9780 14.2602 -10.4840 C.3 1 noname 0.0016 20 N3 11.5479 5.5352 -5.7450 N.3 1 noname -0.2965 21 N4 3.2816 12.6340 -12.7315 N.2 1 noname -0.2179 22 N5 1.8176 12.5182 -10.9021 N.2 1 noname -0.2311 23 C17 12.2994 4.3837 -5.1434 C.3 1 noname 0.0114 24 C18 12.3279 6.4458 -6.6788 C.3 1 noname 0.0114 25 C19 2.6155 13.7163 -13.2498 C.2 1 noname 0.0302 26 C20 1.0877 13.5821 -11.3472 C.2 1 noname 0.0135 27 C21 13.7974 4.1836 -5.5841 C.3 1 noname 0.0108 28 C22 13.7775 6.7216 -6.1835 C.3 1 noname 0.0108 29 C23 3.0854 14.2746 -14.4836 C.2 1 noname 0.0043 30 C24 1.4845 14.2349 -12.5391 C.2 1 noname -0.0140 31 N6 14.5255 5.4378 -5.9853 N.3 1 noname -0.3037 32 C25 4.4852 14.3360 -14.7882 C.2 1 noname 0.0221 33 C26 2.1796 14.7846 -15.4799 C.2 1 noname -0.0159 34 C27 15.6469 5.6627 -5.0745 C.3 1 noname -0.0132 35 N7 4.8816 14.8614 -15.9966 N.2 1 noname -0.2467 36 C28 2.5955 15.3248 -16.7231 C.2 1 noname -0.0188 37 C29 3.9979 15.3380 -16.9464 C.2 1 noname 0.0040 38 H1 8.2857 11.1527 -7.5746 H 1 noname 0.1374 39 H2 6.6859 6.9813 -6.7814 H 1 noname 0.0630 40 H3 9.6614 10.2296 -6.6774 H 1 noname 0.0630 41 H4 5.5394 9.9291 -9.7057 H 1 noname 0.0656 42 H5 7.5768 13.2529 -7.7321 H 1 noname 0.0639 43 H6 8.2210 5.5267 -5.3867 H 1 noname 0.0626 44 H7 11.1397 8.8234 -5.1799 H 1 noname 0.0626 45 H8 6.0224 14.9174 -8.8284 H 1 noname 0.0626 46 H9 3.7878 10.3224 -10.9958 H 1 noname 0.1373 47 H10 11.4134 6.8097 -4.0902 H 1 noname 0.0481 48 H11 10.1569 5.4039 -4.1866 H 1 noname 0.0481 49 H12 3.4328 14.8093 -9.7164 H 1 noname 0.0280 50 H13 4.5364 14.9609 -11.1047 H 1 noname 0.0280 51 H14 3.2733 13.7068 -11.1047 H 1 noname 0.0280 52 H15 12.3274 4.6141 -4.0784 H 1 noname 0.0444 53 H16 11.7617 3.5039 -5.4967 H 1 noname 0.0444 54 H17 12.4203 5.8955 -7.6151 H 1 noname 0.0444 55 H18 11.8065 7.4027 -6.6582 H 1 noname 0.0444 56 H19 0.2184 13.8992 -10.7710 H 1 noname 0.0841 57 H20 14.3316 3.8256 -4.7041 H 1 noname 0.0443 58 H21 13.7730 3.5786 -6.4905 H 1 noname 0.0443 59 H22 14.2967 7.2472 -6.9849 H 1 noname 0.0443 60 H23 13.6990 7.1753 -5.1955 H 1 noname 0.0443 61 H24 0.9379 15.1072 -12.8975 H 1 noname 0.0661 62 H25 5.2511 13.9819 -14.0982 H 1 noname 0.0846 63 H26 1.1085 14.7600 -15.2797 H 1 noname 0.0630 64 H27 15.2979 5.5927 -4.0443 H 1 noname 0.0394 65 H28 16.4144 4.9090 -5.2502 H 1 noname 0.0394 66 H29 16.0643 6.6542 -5.2502 H 1 noname 0.0394 67 H30 1.8852 15.7044 -17.4576 H 1 noname 0.0638 68 H31 4.4096 15.7269 -17.8777 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 2 14 11 14 1 15 12 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 28 1 30 25 29 1 31 25 30 2 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 2 36 29 33 1 37 31 34 1 38 32 35 1 39 33 36 2 40 35 37 2 41 36 37 1 42 3 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 13 45 1 50 15 46 1 51 17 47 1 52 17 48 1 53 19 49 1 54 19 50 1 55 19 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 30 61 1 66 32 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 34 66 1 71 36 67 1 72 37 68 1 @SUBSTRUCTURE 1 noname 1