@MOLECULE DB04209 74 77 1 SMALL USER_CHARGES @ATOM 1 N1 1.4584 0.1202 -0.2883 N.2 1 noname -0.1418 2 C1 0.1347 -0.0864 0.1358 C.2 1 noname 0.0161 3 C2 1.9854 1.3892 -0.4234 C.2 1 noname 0.0958 4 C3 2.4157 -0.8955 -0.6165 C.3 1 noname 0.1641 5 C4 -0.6571 1.0882 0.4943 C.2 1 noname 0.0363 6 C5 -0.4999 -1.3727 0.1979 C.2 1 noname 0.0346 7 C6 1.2498 2.5393 -0.0698 C.2 1 noname -0.0035 8 C7 3.3397 1.5446 -0.9461 C.3 1 noname 0.0708 9 C8 3.0290 -1.4863 0.6613 C.3 1 noname -0.0050 10 C9 -0.0691 2.3763 0.4060 C.2 1 noname -0.0069 11 C10 -2.0301 0.9876 0.8784 C.2 1 noname -0.0108 12 C11 -1.8728 -1.4665 0.5662 C.2 1 noname -0.0231 13 C12 3.8737 -2.6990 0.3069 C.3 1 noname -0.0477 14 N2 -0.7751 3.4524 0.7790 N.3 1 noname -0.1504 15 C13 -2.6188 -0.3019 0.8943 C.2 1 noname -0.0071 16 C14 4.6297 -3.1161 1.5638 C.3 1 noname -0.0531 17 C15 5.4684 -4.3360 1.2088 C.3 1 noname -0.0533 18 C16 6.2316 -4.7525 2.4513 C.3 1 noname -0.0533 19 C17 7.0766 -5.9711 2.1319 C.3 1 noname -0.0531 20 C18 7.7788 -6.2778 3.4457 C.3 1 noname -0.0477 21 C19 8.6067 -7.4897 3.0928 C.3 1 noname -0.0050 22 C20 9.4951 -8.1292 4.1928 C.3 1 noname 0.1641 23 N3 10.2957 -9.2906 3.8749 N.2 1 noname -0.1418 24 C21 11.0578 -9.7961 4.9148 C.2 1 noname 0.0161 25 C22 10.3035 -9.8688 2.6043 C.2 1 noname 0.0958 26 C23 11.8956 -10.9491 4.7219 C.2 1 noname 0.0363 27 C24 11.0126 -9.1814 6.1607 C.2 1 noname 0.0346 28 C25 11.1014 -11.0106 2.3229 C.2 1 noname -0.0035 29 C26 9.4785 -9.2909 1.5474 C.3 1 noname 0.0708 30 C27 11.8863 -11.5246 3.4084 C.2 1 noname -0.0069 31 C28 12.9705 -11.1774 5.5731 C.2 1 noname -0.0108 32 C29 11.7741 -9.6815 7.2105 C.2 1 noname -0.0231 33 N4 12.6521 -12.6007 3.1827 N.3 1 noname -0.1504 34 C30 12.8670 -10.5958 6.8882 C.2 1 noname -0.0071 35 H1 1.8438 -1.6837 -1.1062 H 1 noname 0.0916 36 H2 3.2087 -0.3803 -1.1587 H 1 noname 0.0916 37 H3 0.0607 -2.2781 -0.0346 H 1 noname 0.0688 38 H4 1.6907 3.5319 -0.1621 H 1 noname 0.0700 39 H5 4.0423 1.6252 -0.1166 H 1 noname 0.0337 40 H6 3.5954 0.6781 -1.5559 H 1 noname 0.0337 41 H7 3.3926 2.4465 -1.5559 H 1 noname 0.0337 42 H8 3.7125 -0.7373 1.0611 H 1 noname 0.0326 43 H9 2.2023 -1.8506 1.2711 H 1 noname 0.0326 44 H10 -2.6113 1.8684 1.1511 H 1 noname 0.0631 45 H11 -2.3586 -2.4418 0.5973 H 1 noname 0.0625 46 H12 3.1863 -3.5081 0.0601 H 1 noname 0.0269 47 H13 4.6149 -2.3720 -0.4223 H 1 noname 0.0269 48 H14 -0.3099 4.3377 0.9197 H 1 noname 0.1243 49 H15 -1.7725 3.3781 0.9197 H 1 noname 0.1243 50 H16 -3.6700 -0.4001 1.1653 H 1 noname 0.0622 51 H17 5.3215 -2.3096 1.8071 H 1 noname 0.0266 52 H18 3.8880 -3.4371 2.2952 H 1 noname 0.0266 53 H19 4.7768 -5.1446 0.9722 H 1 noname 0.0266 54 H20 6.2059 -4.0167 0.4725 H 1 noname 0.0266 55 H21 6.9219 -3.9418 2.6844 H 1 noname 0.0266 56 H22 5.4907 -5.0659 3.1868 H 1 noname 0.0266 57 H23 6.4025 -6.7981 1.9087 H 1 noname 0.0266 58 H24 7.8336 -5.6740 1.4062 H 1 noname 0.0266 59 H25 8.4584 -5.4563 3.6723 H 1 noname 0.0269 60 H26 7.0272 -6.5803 4.1749 H 1 noname 0.0269 61 H27 7.8699 -8.2514 2.8374 H 1 noname 0.0326 62 H28 9.3011 -7.1274 2.3348 H 1 noname 0.0326 63 H29 10.2424 -7.3792 4.4521 H 1 noname 0.0916 64 H30 8.8112 -8.5032 4.9547 H 1 noname 0.0916 65 H31 10.3800 -8.3072 6.3144 H 1 noname 0.0688 66 H32 11.1108 -11.4655 1.3324 H 1 noname 0.0700 67 H33 9.0230 -10.0909 0.9637 H 1 noname 0.0337 68 H34 8.6967 -8.6753 1.9922 H 1 noname 0.0337 69 H35 10.0999 -8.6753 0.8971 H 1 noname 0.0337 70 H36 13.8250 -11.7646 5.2367 H 1 noname 0.0631 71 H37 11.5285 -9.3747 8.2272 H 1 noname 0.0625 72 H38 12.2281 -13.5134 3.0976 H 1 noname 0.1243 73 H39 13.6534 -12.4991 3.0976 H 1 noname 0.1243 74 H40 13.6155 -10.8475 7.6395 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 2 6 2 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 2 11 6 12 1 12 7 10 2 13 9 13 1 14 10 14 1 15 11 15 1 16 12 15 2 17 13 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 28 1 30 25 29 1 31 26 30 1 32 26 31 2 33 27 32 1 34 28 30 2 35 30 33 1 36 31 34 1 37 32 34 2 38 4 35 1 39 4 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 11 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 14 49 1 53 15 50 1 54 16 51 1 55 16 52 1 56 17 53 1 57 17 54 1 58 18 55 1 59 18 56 1 60 19 57 1 61 19 58 1 62 20 59 1 63 20 60 1 64 21 61 1 65 21 62 1 66 22 63 1 67 22 64 1 68 27 65 1 69 28 66 1 70 29 67 1 71 29 68 1 72 29 69 1 73 31 70 1 74 32 71 1 75 33 72 1 76 33 73 1 77 34 74 1 @SUBSTRUCTURE 1 noname 1