@MOLECULE DB04739 65 69 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 0.0845 3 N1 7.4179 10.7212 -7.8591 N.3 1 noname -0.1392 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 -0.0227 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 -0.0302 9 C7 6.7785 12.8962 -8.3830 C.2 1 noname -0.0552 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 -0.0227 13 C11 5.9151 13.8462 -8.9991 C.2 1 noname -0.0546 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 0.0312 16 C13 4.9045 13.3271 -9.8494 C.2 1 noname -0.0552 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 N3 11.5479 5.5352 -5.7450 N.3 1 noname -0.2965 20 N4 3.2816 12.6340 -12.7315 N.2 1 noname -0.2179 21 N5 1.8176 12.5182 -10.9021 N.2 1 noname -0.2312 22 C16 12.2994 4.3837 -5.1434 C.3 1 noname 0.0114 23 C17 12.3279 6.4458 -6.6788 C.3 1 noname 0.0114 24 C18 2.6155 13.7163 -13.2498 C.2 1 noname 0.0301 25 C19 1.0877 13.5821 -11.3472 C.2 1 noname 0.0135 26 C20 13.7974 4.1836 -5.5841 C.3 1 noname 0.0108 27 C21 13.7775 6.7216 -6.1835 C.3 1 noname 0.0108 28 C22 3.0854 14.2746 -14.4836 C.2 1 noname 0.0043 29 C23 1.4845 14.2349 -12.5391 C.2 1 noname -0.0140 30 N6 14.5255 5.4378 -5.9853 N.3 1 noname -0.3037 31 C24 4.4852 14.3360 -14.7882 C.2 1 noname 0.0221 32 C25 2.1796 14.7846 -15.4799 C.2 1 noname -0.0159 33 C26 15.6469 5.6627 -5.0745 C.3 1 noname -0.0132 34 N7 4.8816 14.8614 -15.9966 N.2 1 noname -0.2467 35 C27 2.5955 15.3248 -16.7231 C.2 1 noname -0.0188 36 C28 3.9979 15.3380 -16.9464 C.2 1 noname 0.0040 37 H1 8.2857 11.1527 -7.5746 H 1 noname 0.1374 38 H2 6.6859 6.9813 -6.7814 H 1 noname 0.0630 39 H3 9.6614 10.2296 -6.6774 H 1 noname 0.0630 40 H4 5.5394 9.9291 -9.7057 H 1 noname 0.0656 41 H5 7.5768 13.2529 -7.7321 H 1 noname 0.0639 42 H6 8.2210 5.5267 -5.3867 H 1 noname 0.0626 43 H7 11.1397 8.8234 -5.1799 H 1 noname 0.0626 44 H8 6.0224 14.9174 -8.8284 H 1 noname 0.0623 45 H9 3.7878 10.3224 -10.9958 H 1 noname 0.1373 46 H10 4.2208 14.0365 -10.3156 H 1 noname 0.0639 47 H11 11.4134 6.8097 -4.0902 H 1 noname 0.0481 48 H12 10.1569 5.4039 -4.1866 H 1 noname 0.0481 49 H13 12.3274 4.6141 -4.0784 H 1 noname 0.0444 50 H14 11.7617 3.5039 -5.4967 H 1 noname 0.0444 51 H15 12.4203 5.8955 -7.6151 H 1 noname 0.0444 52 H16 11.8065 7.4027 -6.6582 H 1 noname 0.0444 53 H17 0.2184 13.8992 -10.7710 H 1 noname 0.0841 54 H18 14.3316 3.8256 -4.7041 H 1 noname 0.0443 55 H19 13.7730 3.5786 -6.4905 H 1 noname 0.0443 56 H20 14.2967 7.2472 -6.9849 H 1 noname 0.0443 57 H21 13.6990 7.1753 -5.1955 H 1 noname 0.0443 58 H22 0.9379 15.1072 -12.8975 H 1 noname 0.0661 59 H23 5.2511 13.9819 -14.0982 H 1 noname 0.0846 60 H24 1.1085 14.7600 -15.2797 H 1 noname 0.0630 61 H25 15.2979 5.5927 -4.0443 H 1 noname 0.0394 62 H26 16.4144 4.9090 -5.2502 H 1 noname 0.0394 63 H27 16.0643 6.6542 -5.2502 H 1 noname 0.0394 64 H28 1.8852 15.7044 -17.4576 H 1 noname 0.0638 65 H29 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 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 2 27 22 26 1 28 23 27 1 29 24 28 1 30 24 29 2 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 2 35 28 32 1 36 30 33 1 37 31 34 1 38 32 35 2 39 34 36 2 40 35 36 1 41 3 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 13 44 1 49 15 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 29 58 1 63 31 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 35 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1