@MOLECULE 127433 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.7352 0.0445 1.5556 O.2 1 noname -0.2509 2 C1 5.5098 0.2858 1.6058 C.2 1 noname 0.1315 3 N1 4.8544 1.1527 0.7814 N.3 1 noname -0.0966 4 N2 4.6515 -0.2751 2.4830 N.3 1 noname -0.1028 5 C2 3.5559 1.1468 1.1531 C.2 1 noname 0.0661 6 C3 5.3857 1.9079 -0.3281 C.3 1 noname 0.0260 7 C4 3.4566 0.2766 2.2418 C.2 1 noname 0.0538 8 C5 4.9533 -1.2477 3.4582 C.3 1 noname 0.0008 9 C6 2.4096 1.8017 0.6415 C.2 1 noname 0.0541 10 C7 5.6419 3.4217 0.0092 C.3 1 noname -0.0237 11 C8 6.4732 1.1824 -1.1934 C.3 1 noname -0.0237 12 C9 2.2503 0.0977 2.9436 C.2 1 noname 0.0380 13 N3 2.3750 2.5421 -0.4990 N.2 1 noname -0.2180 14 C10 1.1955 1.6153 1.3764 C.2 1 noname 0.0266 15 C11 6.9602 4.0194 -0.5659 C.3 1 noname -0.0006 16 C12 7.8990 1.5970 -0.7358 C.3 1 noname -0.0006 17 N4 1.1725 0.8038 2.4831 N.2 1 noname -0.2298 18 C13 1.2167 3.1126 -0.9614 C.2 1 noname 0.0258 19 C14 0.0066 2.2235 0.9384 C.2 1 noname 0.0047 20 N5 8.1219 3.0761 -0.6409 N.3 1 noname -0.3061 21 C15 1.2532 3.8388 -2.1687 C.2 1 noname -0.0312 22 C16 0.0114 2.9818 -0.2363 C.2 1 noname -0.0029 23 C17 9.0274 3.5019 -1.7068 C.3 1 noname -0.0133 24 C18 2.4598 4.5223 -2.5514 C.2 1 noname 0.0183 25 C19 0.0966 3.9043 -3.0318 C.2 1 noname -0.0189 26 N6 2.4394 5.2191 -3.7381 N.2 1 noname -0.2592 27 C20 0.1028 4.6388 -4.2470 C.2 1 noname -0.0270 28 C21 1.3252 5.2888 -4.5617 C.2 1 noname 0.0324 29 N7 1.4057 5.9962 -5.6969 N.3 1 noname -0.1027 30 C22 2.4205 5.4584 -6.5148 C.3 1 noname -0.0073 31 C23 1.7091 7.3392 -5.3933 C.3 1 noname -0.0073 32 H1 4.4997 1.8718 -0.9621 H 1 noname 0.0477 33 H2 4.8204 -0.8194 4.4517 H 1 noname 0.0404 34 H3 4.2864 -2.1015 3.3384 H 1 noname 0.0404 35 H4 5.9864 -1.5740 3.3384 H 1 noname 0.0404 36 H5 4.8385 3.9727 -0.4799 H 1 noname 0.0296 37 H6 5.7534 3.4676 1.0925 H 1 noname 0.0296 38 H7 6.3807 0.1167 -0.9841 H 1 noname 0.0296 39 H8 6.3585 1.5495 -2.2133 H 1 noname 0.0296 40 H9 2.1548 -0.5601 3.8075 H 1 noname 0.0857 41 H10 6.7491 4.2799 -1.6030 H 1 noname 0.0431 42 H11 7.2762 4.7908 0.1364 H 1 noname 0.0431 43 H12 8.0127 1.2298 0.2842 H 1 noname 0.0431 44 H13 8.5816 1.2596 -1.5158 H 1 noname 0.0431 45 H14 -0.9157 2.1076 1.5076 H 1 noname 0.0646 46 H15 -0.9054 3.4609 -0.5797 H 1 noname 0.0646 47 H16 9.4462 2.6246 -2.1999 H 1 noname 0.0394 48 H17 8.4772 4.0993 -2.4339 H 1 noname 0.0394 49 H18 9.8338 4.0993 -1.2815 H 1 noname 0.0394 50 H19 3.3715 4.5124 -1.9541 H 1 noname 0.0847 51 H20 -0.8172 3.3786 -2.7550 H 1 noname 0.0631 52 H21 -0.7719 4.6995 -4.8945 H 1 noname 0.0656 53 H22 3.2087 5.0406 -5.8885 H 1 noname 0.0398 54 H23 2.0019 4.6730 -7.1441 H 1 noname 0.0398 55 H24 2.8353 6.2457 -7.1441 H 1 noname 0.0398 56 H25 1.7385 7.4695 -4.3115 H 1 noname 0.0398 57 H26 2.6798 7.5971 -5.8168 H 1 noname 0.0398 58 H27 0.9436 7.9894 -5.8168 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 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 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 29 31 1 36 6 32 1 37 8 33 1 38 8 34 1 39 8 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 19 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 30 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 31 58 1 @SUBSTRUCTURE 1 noname 1