@MOLECULE 68488178 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8038 0.4436 -7.4345 O.3 1 noname -0.2026 2 O2 -4.4785 9.2790 3.1331 O.3 1 noname -0.2192 3 O3 -3.9814 8.3423 5.1200 O.2 1 noname -0.2599 4 O4 1.0342 -5.2673 -5.0643 O.3 1 noname -0.3413 5 N1 -4.5865 2.0997 -2.4885 N.3 1 noname -0.2932 6 N2 -4.2963 2.7572 0.1307 N.3 1 noname -0.2932 7 N3 1.8350 -5.3823 -7.0924 N.2 1 noname -0.1990 8 C1 -5.7711 2.3566 -1.6163 C.3 1 noname 0.0243 9 C2 -4.3698 1.3313 -0.3160 C.3 1 noname 0.0243 10 C3 -5.8364 1.1254 -0.7090 C.3 1 noname -0.0193 11 C4 -3.7249 1.1918 -1.6904 C.3 1 noname 0.0146 12 C5 -5.4315 3.4117 -0.5666 C.3 1 noname 0.0146 13 C6 -4.8990 1.4640 -3.7827 C.3 1 noname 0.0238 14 C7 -4.3691 2.9824 1.5922 C.3 1 noname 0.0238 15 C8 -3.8183 1.4082 -4.8072 C.2 1 noname -0.0549 16 C9 -4.1902 4.3585 2.1406 C.2 1 noname -0.0232 17 C10 -4.5260 4.4977 3.5320 C.2 1 noname -0.0339 18 C11 -3.7965 5.5030 1.3508 C.2 1 noname -0.0339 19 C12 -4.1654 0.6825 -5.9931 C.2 1 noname -0.0417 20 C13 -2.5155 1.9898 -4.6041 C.2 1 noname -0.0417 21 C14 -4.5343 5.8019 4.1311 C.2 1 noname -0.0036 22 C15 -3.7905 6.7968 1.9546 C.2 1 noname -0.0036 23 C16 -3.1710 0.4330 -6.9821 C.2 1 noname -0.0212 24 C17 -1.5193 1.7738 -5.5823 C.2 1 noname -0.0212 25 C18 -4.1773 6.9334 3.3287 C.2 1 noname -0.0025 26 C19 -1.8518 0.9303 -6.7010 C.2 1 noname 0.0044 27 C20 -4.2067 8.2008 3.8986 C.2 1 noname 0.0834 28 C21 -0.2033 -0.7314 -6.9327 C.2 1 noname 0.0246 29 C22 0.9238 -1.1214 -7.7201 C.2 1 noname -0.0096 30 C23 -0.6579 -1.4997 -5.7909 C.2 1 noname -0.0096 31 C24 1.5519 -2.3760 -7.4381 C.2 1 noname -0.0030 32 C25 -0.0412 -2.7232 -5.4962 C.2 1 noname -0.0030 33 C26 1.0171 -3.1659 -6.3535 C.2 1 noname -0.0224 34 C27 1.3406 -4.5374 -6.1664 C.2 1 noname 0.1132 35 C28 1.3638 -6.5609 -5.2757 C.2 1 noname 0.0610 36 C29 1.8672 -6.6252 -6.5655 C.2 1 noname 0.0552 37 H1 -6.6964 2.6174 -2.1383 H 1 noname 0.0481 38 H2 -3.9448 0.5938 0.3714 H 1 noname 0.0481 39 H3 -6.4756 1.3389 0.1477 H 1 noname 0.0299 40 H4 -6.0529 0.1735 -1.1939 H 1 noname 0.0299 41 H5 -3.8466 0.1690 -2.0468 H 1 noname 0.0447 42 H6 -2.6624 1.4290 -1.7438 H 1 noname 0.0447 43 H7 -6.2681 3.5199 0.1237 H 1 noname 0.0447 44 H8 -5.2004 4.4054 -0.9503 H 1 noname 0.0447 45 H9 -5.7840 1.9324 -4.2133 H 1 noname 0.0481 46 H10 -5.2246 0.4374 -3.6148 H 1 noname 0.0481 47 H11 -5.2931 2.5539 1.9803 H 1 noname 0.0481 48 H12 -3.6101 2.3679 2.0764 H 1 noname 0.0481 49 H13 -5.1190 0.3466 -6.1282 H 1 noname 0.0626 50 H14 -2.3169 2.5453 -3.7720 H 1 noname 0.0626 51 H15 -4.7567 3.6751 4.0893 H 1 noname 0.0626 52 H16 -3.5262 5.3879 0.3740 H 1 noname 0.0626 53 H17 -4.7900 5.9209 5.1113 H 1 noname 0.0631 54 H18 -3.5138 7.6161 1.4138 H 1 noname 0.0631 55 H19 -3.3835 -0.0711 -7.8430 H 1 noname 0.0650 56 H20 -0.5966 2.2005 -5.4990 H 1 noname 0.0650 57 H21 -4.0958 10.1517 3.3621 H 1 noname 0.2216 58 H22 1.2725 -0.5193 -8.4660 H 1 noname 0.0650 59 H23 -1.4194 -1.1533 -5.2074 H 1 noname 0.0650 60 H24 2.3497 -2.7011 -7.9842 H 1 noname 0.0631 61 H25 -0.3372 -3.2814 -4.6954 H 1 noname 0.0631 62 H26 1.2625 -7.3343 -4.6184 H 1 noname 0.0918 63 H27 2.2037 -7.4657 -7.0353 H 1 noname 0.0861 @BOND 1 1 26 1 2 1 28 1 3 2 27 1 4 2 57 1 5 3 27 2 6 4 34 1 7 4 35 1 8 5 8 1 9 5 11 1 10 5 13 1 11 6 9 1 12 6 12 1 13 6 14 1 14 7 34 2 15 7 36 1 16 8 10 1 17 8 12 1 18 8 37 1 19 9 10 1 20 9 11 1 21 9 38 1 22 10 39 1 23 10 40 1 24 11 41 1 25 11 42 1 26 12 43 1 27 12 44 1 28 13 15 1 29 13 45 1 30 13 46 1 31 14 16 1 32 14 47 1 33 14 48 1 34 15 19 2 35 15 20 1 36 16 17 2 37 16 18 1 38 17 21 1 39 17 51 1 40 18 22 2 41 18 52 1 42 19 23 1 43 19 49 1 44 20 24 2 45 20 50 1 46 21 25 2 47 21 53 1 48 22 25 1 49 22 54 1 50 23 26 2 51 23 55 1 52 24 26 1 53 24 56 1 54 25 27 1 55 28 29 2 56 28 30 1 57 29 31 1 58 29 58 1 59 30 32 2 60 30 59 1 61 31 33 2 62 31 60 1 63 32 33 1 64 32 61 1 65 33 34 1 66 35 36 2 67 35 62 1 68 36 63 1 @SUBSTRUCTURE 1 noname 1