@MOLECULE 127385 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4342 -1.7489 -0.4933 O.2 1 noname -0.2509 2 C1 -0.5306 -0.8858 -1.3924 C.2 1 noname 0.1314 3 N1 0.2650 -0.8284 -2.4990 N.3 1 noname -0.0966 4 N2 -1.4357 0.1147 -1.3994 N.3 1 noname -0.1028 5 C2 -0.1449 0.2410 -3.2178 C.2 1 noname 0.0661 6 C3 1.3122 -1.7422 -2.9042 C.3 1 noname 0.0238 7 C4 -1.1827 0.8388 -2.4957 C.2 1 noname 0.0538 8 C5 -2.4452 0.3500 -0.4436 C.3 1 noname 0.0008 9 C6 0.2644 0.7706 -4.4660 C.2 1 noname 0.0544 10 C7 2.7635 -1.2062 -2.6130 C.3 1 noname -0.0341 11 C8 1.0685 -3.2584 -2.5854 C.3 1 noname -0.0341 12 C9 -1.7864 2.0402 -2.9151 C.2 1 noname 0.0381 13 N3 1.1589 0.1833 -5.3056 N.2 1 noname -0.2159 14 C10 -0.3549 1.9956 -4.8702 C.2 1 noname 0.0284 15 C11 3.8086 -2.2321 -2.0704 C.3 1 noname -0.0252 16 C12 1.7210 -3.6893 -1.2403 C.3 1 noname -0.0252 17 N4 -1.3192 2.5757 -4.0854 N.2 1 noname -0.2296 18 C13 1.4835 0.7292 -6.5216 C.2 1 noname 0.0261 19 C14 -0.0087 2.5870 -6.0974 C.2 1 noname 0.0051 20 C15 3.2380 -3.3356 -1.1177 C.3 1 noname 0.0578 21 C16 2.3995 0.0467 -7.3474 C.2 1 noname -0.0027 22 C17 0.9184 1.9568 -6.9324 C.2 1 noname -0.0011 23 O2 4.0013 -4.5269 -1.2729 O.3 1 noname -0.3757 24 C18 3.4285 -0.7628 -6.7507 C.2 1 noname 0.0165 25 C19 2.3188 0.1443 -8.7865 C.2 1 noname -0.0083 26 C20 5.3576 -4.2665 -0.9428 C.3 1 noname 0.0702 27 N5 4.2980 -1.4047 -7.6031 N.2 1 noname -0.2409 28 C21 3.2361 -0.5233 -9.6408 C.2 1 noname 0.0072 29 C22 6.1780 -5.5471 -1.1097 C.3 1 noname 0.0666 30 C23 4.2248 -1.3031 -8.9848 C.2 1 noname 0.0346 31 C24 2.8792 -0.8138 -10.9525 C.2 1 noname -0.0389 32 O3 7.5343 -5.2867 -0.7795 O.3 1 noname -0.3938 33 C25 5.1371 -2.0134 -9.7563 C.2 1 noname -0.0151 34 C26 3.4902 -1.8677 -11.6218 C.2 1 noname -0.0590 35 C27 4.7570 -2.3205 -11.1038 C.2 1 noname -0.0514 36 H1 1.1424 -1.6719 -3.9786 H 1 noname 0.0476 37 H2 -2.0269 0.2525 0.5582 H 1 noname 0.0404 38 H3 -2.8426 1.3565 -0.5751 H 1 noname 0.0404 39 H4 -3.2466 -0.3771 -0.5751 H 1 noname 0.0404 40 H5 3.1537 -0.8937 -3.5816 H 1 noname 0.0284 41 H6 2.6445 -0.4764 -1.8122 H 1 noname 0.0284 42 H7 -0.0067 -3.3741 -2.4492 H 1 noname 0.0284 43 H8 1.5830 -3.8219 -3.3639 H 1 noname 0.0284 44 H9 -2.5817 2.5347 -2.3574 H 1 noname 0.0857 45 H10 4.1744 -2.7651 -2.9480 H 1 noname 0.0293 46 H11 4.4982 -1.6484 -1.4606 H 1 noname 0.0293 47 H12 1.2170 -3.1067 -0.4692 H 1 noname 0.0293 48 H13 1.6676 -4.7779 -1.2231 H 1 noname 0.0293 49 H14 -0.4583 3.5325 -6.4009 H 1 noname 0.0646 50 H15 3.3893 -2.9711 -0.1017 H 1 noname 0.0602 51 H16 1.1946 2.4128 -7.8831 H 1 noname 0.0646 52 H17 3.5471 -0.8874 -5.6743 H 1 noname 0.0846 53 H18 1.5344 0.7456 -9.2462 H 1 noname 0.0637 54 H19 5.7036 -3.5449 -1.6829 H 1 noname 0.0590 55 H20 5.3540 -4.0032 0.1149 H 1 noname 0.0590 56 H21 5.8320 -6.2686 -0.3696 H 1 noname 0.0587 57 H22 6.1816 -5.8104 -2.1674 H 1 noname 0.0587 58 H23 2.1202 -0.2151 -11.4561 H 1 noname 0.0629 59 H24 7.6333 -5.2677 0.1751 H 1 noname 0.2101 60 H25 6.0947 -2.3121 -9.3296 H 1 noname 0.0645 61 H26 3.0084 -2.3093 -12.4942 H 1 noname 0.0622 62 H27 5.4318 -2.8988 -11.7351 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 1 30 24 27 2 31 25 28 1 32 26 29 1 33 27 30 1 34 28 31 2 35 28 30 1 36 29 32 1 37 30 33 2 38 31 34 1 39 33 35 1 40 34 35 2 41 6 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 15 45 1 51 15 46 1 52 16 47 1 53 16 48 1 54 19 49 1 55 20 50 1 56 22 51 1 57 24 52 1 58 25 53 1 59 26 54 1 60 26 55 1 61 29 56 1 62 29 57 1 63 31 58 1 64 32 59 1 65 33 60 1 66 34 61 1 67 35 62 1 @SUBSTRUCTURE 1 noname 1