@MOLECULE DB03874 81 80 1 SMALL USER_CHARGES @ATOM 1 N1 -3.9927 6.4763 14.0884 N.3 1 noname -0.3093 2 C1 -2.9897 6.1588 13.0732 C.3 1 noname -0.0021 3 C2 -3.3877 6.3851 15.4163 C.3 1 noname -0.0136 4 C3 -4.4920 7.8333 13.8725 C.3 1 noname -0.0136 5 C4 -3.6228 6.2542 11.6835 C.3 1 noname -0.0367 6 C5 -2.5732 5.9220 10.6211 C.3 1 noname -0.0311 7 C6 -3.1649 6.0112 9.3223 C.2 1 noname -0.0800 8 C7 -3.7339 4.9404 8.7758 C.2 1 noname -0.0824 9 C8 -3.1447 7.2516 8.6111 C.3 1 noname -0.0439 10 C9 -4.3256 5.0296 7.4770 C.3 1 noname -0.0311 11 C10 -4.9046 3.6686 7.0858 C.3 1 noname -0.0288 12 C11 -5.4963 3.7578 5.7870 C.2 1 noname -0.0798 13 C12 -4.7649 3.5085 4.7045 C.2 1 noname -0.0823 14 C13 -6.8744 4.1149 5.6521 C.3 1 noname -0.0439 15 C14 -5.3565 3.5977 3.4057 C.3 1 noname -0.0313 16 C15 -4.3069 3.2655 2.3432 C.3 1 noname -0.0313 17 C16 -4.8986 3.3547 1.0444 C.2 1 noname -0.0823 18 C17 -4.1672 3.1055 -0.0381 C.2 1 noname -0.0798 19 C18 -4.7589 3.1947 -1.3369 C.3 1 noname -0.0288 20 C19 -2.7891 2.7483 0.0968 C.3 1 noname -0.0439 21 C20 -5.3379 1.8336 -1.7281 C.3 1 noname -0.0311 22 C21 -5.9296 1.9228 -3.0269 C.2 1 noname -0.0823 23 C22 -6.4986 0.8521 -3.5734 C.2 1 noname -0.0798 24 C23 -7.0903 0.9413 -4.8722 C.3 1 noname -0.0288 25 C24 -6.5188 -0.3884 -2.8622 C.3 1 noname -0.0439 26 C25 -6.0407 0.6090 -5.9347 C.3 1 noname -0.0311 27 C26 -6.6324 0.6982 -7.2335 C.2 1 noname -0.0837 28 C27 -5.9010 0.4490 -8.3160 C.2 1 noname -0.0821 29 C28 -4.5229 0.0918 -8.1811 C.3 1 noname -0.0442 30 C29 -6.4926 0.5382 -9.6148 C.3 1 noname -0.0442 31 H1 -2.2330 6.9401 13.1441 H 1 noname 0.0430 32 H2 -2.7147 5.1171 13.2383 H 1 noname 0.0430 33 H3 -3.2640 5.3367 15.6879 H 1 noname 0.0394 34 H4 -2.4142 6.8752 15.4065 H 1 noname 0.0394 35 H5 -4.0340 6.8752 16.1444 H 1 noname 0.0394 36 H6 -4.6685 8.3129 14.8353 H 1 noname 0.0394 37 H7 -3.7547 8.4067 13.3107 H 1 noname 0.0394 38 H8 -5.4251 7.7920 13.3107 H 1 noname 0.0394 39 H9 -4.3827 5.4746 11.6297 H 1 noname 0.0283 40 H10 -3.9010 7.2977 11.5355 H 1 noname 0.0283 41 H11 -1.8095 6.6992 10.6492 H 1 noname 0.0313 42 H12 -2.2912 4.8762 10.7434 H 1 noname 0.0313 43 H13 -3.7160 4.0261 9.3688 H 1 noname 0.0575 44 H14 -3.1313 8.0778 9.3219 H 1 noname 0.0276 45 H15 -2.2539 7.2968 7.9846 H 1 noname 0.0276 46 H16 -4.0336 7.3257 7.9846 H 1 noname 0.0276 47 H17 -5.1545 5.7299 7.5800 H 1 noname 0.0313 48 H18 -3.5046 5.2534 6.7957 H 1 noname 0.0313 49 H19 -4.0757 2.9683 6.9827 H 1 noname 0.0315 50 H20 -5.7255 3.4448 7.7670 H 1 noname 0.0315 51 H21 -3.7219 3.2418 4.8750 H 1 noname 0.0575 52 H22 -7.3184 4.2300 6.6409 H 1 noname 0.0276 53 H23 -6.9543 5.0550 5.1063 H 1 noname 0.0276 54 H24 -7.4009 3.3320 5.1063 H 1 noname 0.0276 55 H25 -6.1202 2.8205 3.3775 H 1 noname 0.0313 56 H26 -5.6385 4.6435 3.2833 H 1 noname 0.0313 57 H27 -3.5433 4.0427 2.3714 H 1 noname 0.0313 58 H28 -4.0250 2.2197 2.4656 H 1 noname 0.0313 59 H29 -5.9416 3.6215 0.8739 H 1 noname 0.0575 60 H30 -5.5878 3.8949 -1.2338 H 1 noname 0.0315 61 H31 -3.9380 3.4184 -2.0182 H 1 noname 0.0315 62 H32 -2.5328 2.6819 1.1542 H 1 noname 0.0276 63 H33 -2.6153 1.7839 -0.3805 H 1 noname 0.0276 64 H34 -2.1688 3.5069 -0.3805 H 1 noname 0.0276 65 H35 -4.5090 1.1334 -1.8312 H 1 noname 0.0313 66 H36 -6.1588 1.6098 -1.0468 H 1 noname 0.0313 67 H37 -5.9475 2.8372 -3.6199 H 1 noname 0.0575 68 H38 -7.8540 0.1640 -4.9003 H 1 noname 0.0315 69 H39 -7.3723 1.9870 -4.9946 H 1 noname 0.0315 70 H40 -6.5156 -0.1925 -1.7899 H 1 noname 0.0276 71 H41 -7.4179 -0.9446 -3.1272 H 1 noname 0.0276 72 H42 -5.6382 -0.9735 -3.1272 H 1 noname 0.0276 73 H43 -5.2771 1.3863 -5.9065 H 1 noname 0.0313 74 H44 -5.7587 -0.4368 -5.8123 H 1 noname 0.0313 75 H45 -7.6754 0.9650 -7.4040 H 1 noname 0.0575 76 H46 -4.2666 0.0254 -7.1237 H 1 noname 0.0276 77 H47 -4.3491 -0.8726 -8.6583 H 1 noname 0.0276 78 H48 -3.9025 0.8504 -8.6583 H 1 noname 0.0276 79 H49 -6.6695 -0.4648 -10.0031 H 1 noname 0.0276 80 H50 -7.4396 1.0737 -9.5466 H 1 noname 0.0276 81 H51 -5.8198 1.0737 -10.2845 H 1 noname 0.0276 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 12 14 1 14 13 15 1 15 15 16 1 16 16 17 1 17 17 18 2 18 18 19 1 19 18 20 1 20 19 21 1 21 21 22 1 22 22 23 2 23 23 24 1 24 23 25 1 25 24 26 1 26 26 27 1 27 27 28 2 28 28 29 1 29 28 30 1 30 2 31 1 31 2 32 1 32 3 33 1 33 3 34 1 34 3 35 1 35 4 36 1 36 4 37 1 37 4 38 1 38 5 39 1 39 5 40 1 40 6 41 1 41 6 42 1 42 8 43 1 43 9 44 1 44 9 45 1 45 9 46 1 46 10 47 1 47 10 48 1 48 11 49 1 49 11 50 1 50 13 51 1 51 14 52 1 52 14 53 1 53 14 54 1 54 15 55 1 55 15 56 1 56 16 57 1 57 16 58 1 58 17 59 1 59 19 60 1 60 19 61 1 61 20 62 1 62 20 63 1 63 20 64 1 64 21 65 1 65 21 66 1 66 22 67 1 67 24 68 1 68 24 69 1 69 25 70 1 70 25 71 1 71 25 72 1 72 26 73 1 73 26 74 1 74 27 75 1 75 29 76 1 76 29 77 1 77 29 78 1 78 30 79 1 79 30 80 1 80 30 81 1 @SUBSTRUCTURE 1 noname 1