@MOLECULE 127419 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.7380 0.0495 1.5424 O.2 1 noname -0.2509 2 C1 5.5126 0.2904 1.5958 C.2 1 noname 0.1315 3 N1 4.8546 1.1566 0.7727 N.3 1 noname -0.0966 4 N2 4.6570 -0.2701 2.4758 N.3 1 noname -0.1028 5 C2 3.5571 1.1505 1.1479 C.2 1 noname 0.0661 6 C3 5.3825 1.9111 -0.3389 C.3 1 noname 0.0260 7 C4 3.4612 0.2810 2.2375 C.2 1 noname 0.0538 8 C5 4.9618 -1.2419 3.4509 C.3 1 noname 0.0008 9 C6 2.4092 1.8046 0.6391 C.2 1 noname 0.0541 10 C7 5.6392 3.4253 -0.0034 C.3 1 noname -0.0239 11 C8 6.4679 1.1854 -1.2067 C.3 1 noname -0.0239 12 C9 2.2569 0.1022 2.9428 C.2 1 noname 0.0380 13 N3 2.3712 2.5442 -0.5018 N.2 1 noname -0.2180 14 C10 1.1972 1.6183 1.3775 C.2 1 noname 0.0266 15 C11 6.9557 4.0230 -0.5825 C.3 1 noname -0.0033 16 C12 7.8949 1.6008 -0.7534 C.3 1 noname -0.0033 17 N4 1.1776 0.8076 2.4848 N.2 1 noname -0.2298 18 C13 1.2114 3.1139 -0.9614 C.2 1 noname 0.0258 19 C14 0.0069 2.2258 0.9423 C.2 1 noname 0.0047 20 N5 8.1175 3.0800 -0.6601 N.3 1 noname -0.3165 21 C15 1.2443 3.8392 -2.1694 C.2 1 noname -0.0312 22 C16 0.0082 2.9832 -0.2329 C.2 1 noname -0.0029 23 C17 2.4496 4.5229 -2.5559 C.2 1 noname 0.0183 24 C18 0.0853 3.9038 -3.0293 C.2 1 noname -0.0189 25 N6 2.4256 5.2189 -3.7431 N.2 1 noname -0.2592 26 C19 0.0878 4.6374 -4.2450 C.2 1 noname -0.0270 27 C20 1.3091 5.2876 -4.5635 C.2 1 noname 0.0324 28 N7 1.3862 5.9942 -5.6995 N.3 1 noname -0.1027 29 C21 2.3989 5.4562 -6.5199 C.3 1 noname -0.0073 30 C22 1.6900 7.3376 -5.3977 C.3 1 noname -0.0073 31 H1 4.4949 1.8742 -0.9704 H 1 noname 0.0477 32 H2 4.8276 -0.8142 4.4444 H 1 noname 0.0404 33 H3 4.2975 -2.0978 3.3310 H 1 noname 0.0404 34 H4 5.9959 -1.5650 3.3310 H 1 noname 0.0404 35 H5 4.8343 3.9756 -0.4906 H 1 noname 0.0296 36 H6 5.7536 3.4719 1.0795 H 1 noname 0.0296 37 H7 6.3764 0.1198 -0.9964 H 1 noname 0.0296 38 H8 6.3503 1.5517 -2.2265 H 1 noname 0.0296 39 H9 2.1640 -0.5550 3.8074 H 1 noname 0.0857 40 H10 6.7416 4.2827 -1.6193 H 1 noname 0.0428 41 H11 7.2733 4.7950 0.1183 H 1 noname 0.0428 42 H12 8.0114 1.2344 0.2665 H 1 noname 0.0428 43 H13 8.5754 1.2631 -1.5350 H 1 noname 0.0428 44 H14 -0.9138 2.1100 1.5141 H 1 noname 0.0646 45 H15 9.0593 3.4449 -0.6494 H 1 noname 0.1222 46 H16 -0.9098 3.4618 -0.5741 H 1 noname 0.0646 47 H17 3.3630 4.5138 -1.9611 H 1 noname 0.0847 48 H18 -0.8276 3.3780 -2.7496 H 1 noname 0.0631 49 H19 -0.7887 4.6974 -4.8902 H 1 noname 0.0656 50 H20 3.1879 5.0370 -5.8954 H 1 noname 0.0398 51 H21 1.9783 4.6718 -7.1492 H 1 noname 0.0398 52 H22 2.8134 6.2437 -7.1492 H 1 noname 0.0398 53 H23 1.7198 7.4692 -4.3161 H 1 noname 0.0398 54 H24 2.6606 7.5947 -5.8218 H 1 noname 0.0398 55 H25 0.9245 7.9873 -5.8218 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 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 6 31 1 36 8 32 1 37 8 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 19 44 1 49 20 45 1 50 22 46 1 51 23 47 1 52 24 48 1 53 26 49 1 54 29 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1