@MOLECULE 174513 84 88 1 SMALL USER_CHARGES @ATOM 1 O1 5.5024 3.6493 -1.9005 O.3 1 noname -0.3783 2 C1 4.8818 4.4613 -0.8598 C.3 1 noname 0.0625 3 C2 4.7568 2.4817 -2.3941 C.3 1 noname 0.0600 4 C3 4.4655 3.5793 0.3596 C.3 1 noname 0.0380 5 C4 3.9129 1.7522 -1.3023 C.3 1 noname 0.0299 6 N1 4.4544 2.1441 -0.0207 N.3 1 noname -0.0528 7 C5 5.3781 4.0435 1.5201 C.3 1 noname -0.0468 8 C6 4.9628 1.1294 0.7387 C.2 1 noname 0.0954 9 N2 5.8275 0.2000 0.2268 N.2 1 noname -0.2300 10 N3 4.6337 1.0620 2.0474 N.2 1 noname -0.2366 11 C7 6.4138 -0.7342 1.0119 C.2 1 noname 0.0514 12 C8 5.1395 0.1439 2.8979 C.2 1 noname 0.0567 13 N4 7.3264 -1.6162 0.4760 N.2 1 noname -0.2041 14 C9 6.1039 -0.7882 2.4112 C.2 1 noname -0.0114 15 N5 4.5884 0.1653 4.1681 N.3 1 noname -0.0852 16 C10 7.9679 -2.5692 1.2235 C.2 1 noname 0.0301 17 C11 6.7594 -1.7789 3.1915 C.2 1 noname -0.0134 18 C12 5.2455 0.8017 5.3122 C.3 1 noname 0.0365 19 C13 3.2446 -0.3819 4.3245 C.3 1 noname 0.0284 20 C14 8.8787 -3.4302 0.6225 C.2 1 noname -0.0390 21 C15 7.6994 -2.6742 2.6119 C.2 1 noname -0.0099 22 C16 4.2666 1.6070 6.2196 C.3 1 noname 0.0625 23 C17 6.3560 1.7278 4.8122 C.3 1 noname -0.0469 24 C18 2.2734 0.7171 4.8357 C.3 1 noname 0.0599 25 C19 9.6104 -3.0077 -0.4813 C.2 1 noname -0.0145 26 C20 9.0578 -4.7137 1.1252 C.2 1 noname -0.0223 27 O2 2.9129 1.7451 5.6812 O.3 1 noname -0.3783 28 C21 10.5212 -3.8687 -1.0823 C.2 1 noname -0.0099 29 C22 9.9686 -5.5746 0.5241 C.2 1 noname -0.0197 30 C23 10.7003 -5.1521 -0.5796 C.2 1 noname 0.0182 31 C24 11.2897 -3.4249 -2.2416 C.3 1 noname 0.0234 32 O3 11.5849 -5.9883 -1.1633 O.3 1 noname -0.2743 33 N6 12.7174 -3.4871 -1.9328 N.3 1 noname -0.3100 34 C25 10.9316 -6.7340 -2.1799 C.3 1 noname 0.0423 35 C26 13.4869 -3.0428 -3.0937 C.3 1 noname 0.0045 36 C27 14.9810 -3.1079 -2.7705 C.3 1 noname -0.0357 37 C28 13.1829 -3.9524 -4.2858 C.3 1 noname -0.0497 38 C29 15.2851 -2.1983 -1.5785 C.3 1 noname -0.0456 39 C30 16.7791 -2.2634 -1.2553 C.3 1 noname -0.0627 40 C31 14.9005 -0.7584 -1.9245 C.3 1 noname -0.0627 41 H1 5.6632 5.1429 -0.5238 H 1 noname 0.0582 42 H2 3.9706 4.8560 -1.3093 H 1 noname 0.0582 43 H3 4.0521 2.8917 -3.1176 H 1 noname 0.0580 44 H4 5.5266 1.7818 -2.7194 H 1 noname 0.0580 45 H5 3.4335 3.6489 0.7035 H 1 noname 0.0493 46 H6 2.8957 2.1428 -1.3319 H 1 noname 0.0459 47 H7 4.0875 0.6797 -1.3881 H 1 noname 0.0459 48 H8 5.7829 3.1722 2.0349 H 1 noname 0.0247 49 H9 6.1966 4.6427 1.1212 H 1 noname 0.0247 50 H10 4.7974 4.6427 2.2215 H 1 noname 0.0247 51 H11 6.5368 -1.8535 4.2559 H 1 noname 0.0632 52 H12 5.6487 -0.0386 5.8774 H 1 noname 0.0492 53 H13 2.9264 -0.6647 3.3210 H 1 noname 0.0459 54 H14 3.3273 -1.1396 5.1037 H 1 noname 0.0459 55 H15 8.2039 -3.4255 3.2194 H 1 noname 0.0645 56 H16 4.1372 1.0306 7.1357 H 1 noname 0.0582 57 H17 4.6457 2.6278 6.2670 H 1 noname 0.0582 58 H18 6.8776 2.1628 5.6647 H 1 noname 0.0247 59 H19 7.0608 1.1566 4.2078 H 1 noname 0.0247 60 H20 5.9208 2.5237 4.2078 H 1 noname 0.0247 61 H21 1.9225 1.2587 3.9573 H 1 noname 0.0580 62 H22 1.5581 0.2225 5.4928 H 1 noname 0.0580 63 H23 9.4699 -2.0012 -0.8755 H 1 noname 0.0634 64 H24 8.4841 -5.0450 1.9907 H 1 noname 0.0630 65 H25 10.1091 -6.5811 0.9184 H 1 noname 0.0650 66 H26 11.1072 -4.1491 -3.0356 H 1 noname 0.0479 67 H27 11.0463 -2.3737 -2.3963 H 1 noname 0.0479 68 H28 13.1111 -3.7903 -1.0535 H 1 noname 0.1228 69 H29 11.0562 -7.7994 -1.9861 H 1 noname 0.0535 70 H30 9.8698 -6.4875 -2.1859 H 1 noname 0.0535 71 H31 11.3672 -6.4875 -3.1482 H 1 noname 0.0535 72 H32 13.1832 -2.0174 -3.3047 H 1 noname 0.0462 73 H33 15.1891 -4.1284 -2.4488 H 1 noname 0.0285 74 H34 15.5070 -2.6889 -3.6283 H 1 noname 0.0285 75 H35 13.2617 -4.9947 -3.9768 H 1 noname 0.0246 76 H36 12.1728 -3.7553 -4.6449 H 1 noname 0.0246 77 H37 13.8975 -3.7553 -5.0848 H 1 noname 0.0246 78 H38 14.7113 -2.5296 -0.7129 H 1 noname 0.0297 79 H39 16.9170 -2.2695 -0.1740 H 1 noname 0.0233 80 H40 17.2036 -3.1728 -1.6807 H 1 noname 0.0233 81 H41 17.2811 -1.3945 -1.6807 H 1 noname 0.0233 82 H42 14.7491 -0.1919 -1.0057 H 1 noname 0.0233 83 H43 15.6989 -0.2991 -2.5072 H 1 noname 0.0233 84 H44 13.9793 -0.7584 -2.5072 H 1 noname 0.0233 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 35 37 1 42 36 38 1 43 38 39 1 44 38 40 1 45 2 41 1 46 2 42 1 47 3 43 1 48 3 44 1 49 4 45 1 50 5 46 1 51 5 47 1 52 7 48 1 53 7 49 1 54 7 50 1 55 17 51 1 56 18 52 1 57 19 53 1 58 19 54 1 59 21 55 1 60 22 56 1 61 22 57 1 62 23 58 1 63 23 59 1 64 23 60 1 65 24 61 1 66 24 62 1 67 25 63 1 68 26 64 1 69 29 65 1 70 31 66 1 71 31 67 1 72 33 68 1 73 34 69 1 74 34 70 1 75 34 71 1 76 35 72 1 77 36 73 1 78 36 74 1 79 37 75 1 80 37 76 1 81 37 77 1 82 38 78 1 83 39 79 1 84 39 80 1 85 39 81 1 86 40 82 1 87 40 83 1 88 40 84 1 @SUBSTRUCTURE 1 noname 1