@MOLECULE 50396819 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 7.6102 -2.0980 1.5688 S 1 noname -0.0612 2 O1 8.5377 -0.9747 2.2061 O.2 1 noname -0.1932 3 O2 8.4401 -2.9225 0.4920 O.2 1 noname -0.1932 4 N1 6.2473 -1.3543 0.8012 N.3 1 noname 0.0112 5 C1 7.0371 -3.2090 2.8638 C.3 1 noname 0.0604 6 C2 6.6889 -0.6859 -0.4578 C.3 1 noname 0.0316 7 C3 5.0994 -2.3082 0.7925 C.3 1 noname 0.0290 8 C4 6.2044 -1.3551 -1.7747 C.3 1 noname 0.0216 9 C5 4.1318 -2.0912 -0.4007 C.3 1 noname 0.0133 10 N2 4.8290 -2.0454 -1.7478 N.3 1 noname -0.2912 11 C6 6.3636 -0.2220 -2.7981 C.3 1 noname -0.0482 12 C7 4.7605 -3.3950 -2.4601 C.3 1 noname 0.0340 13 C8 5.4323 -3.4674 -3.8001 C.2 1 noname -0.0281 14 C9 3.3445 -4.0361 -2.6380 C.3 1 noname -0.0452 15 C10 6.5022 -4.3568 -3.9747 C.2 1 noname 0.0182 16 C11 5.0454 -2.6324 -4.8842 C.2 1 noname 0.0039 17 N3 7.1547 -4.3894 -5.1730 N.2 1 noname -0.2453 18 C12 5.7163 -2.6275 -6.1240 C.2 1 noname 0.0134 19 C13 6.8202 -3.5489 -6.2089 C.2 1 noname 0.0634 20 C14 5.3545 -1.6627 -7.1281 C.2 1 noname 0.0827 21 N4 7.7384 -3.4856 -7.1892 N.3 1 noname 0.0154 22 N5 6.0073 -1.6099 -8.3297 N.2 1 noname -0.2172 23 N6 4.3344 -0.7611 -6.8993 N.2 1 noname -0.2385 24 C15 8.8290 -2.6462 -7.1659 C.2 1 noname 0.0044 25 C16 5.6362 -0.7212 -9.3028 C.2 1 noname 0.0964 26 C17 3.9456 0.1318 -7.8551 C.2 1 noname 0.0686 27 C18 9.7111 -2.6787 -8.2877 C.2 1 noname 0.0025 28 C19 9.1376 -1.7356 -6.0915 C.2 1 noname 0.0228 29 N7 4.5998 0.1264 -9.0512 N.2 1 noname -0.2274 30 N8 6.2789 -0.6859 -10.4780 N.3 1 noname -0.0771 31 C20 2.8556 1.0699 -7.6031 C.3 1 noname 0.0696 32 N9 10.7980 -1.8457 -8.2762 N.2 1 noname -0.2146 33 C21 10.2645 -0.8840 -6.0986 C.2 1 noname 0.0783 34 C22 11.0919 -0.9773 -7.2470 C.2 1 noname 0.0787 35 F1 10.5258 -0.0694 -5.1184 F 1 noname -0.1465 36 O3 12.1912 -0.1985 -7.3338 O.3 1 noname -0.2346 37 C23 13.3000 -0.8797 -6.7656 C.3 1 noname 0.0441 38 H1 7.1781 -4.2418 2.5452 H 1 noname 0.0440 39 H2 7.6070 -3.0289 3.7754 H 1 noname 0.0440 40 H3 5.9792 -3.0289 3.0551 H 1 noname 0.0440 41 H4 6.2226 0.2988 -0.4257 H 1 noname 0.0461 42 H5 7.7752 -0.7750 -0.4512 H 1 noname 0.0461 43 H6 5.5466 -3.2931 0.6578 H 1 noname 0.0458 44 H7 4.5349 -2.0852 1.6979 H 1 noname 0.0458 45 H8 6.7870 -2.2404 -2.0298 H 1 noname 0.0478 46 H9 3.4879 -2.9699 -0.4364 H 1 noname 0.0444 47 H10 3.6959 -1.1013 -0.2652 H 1 noname 0.0444 48 H11 6.4965 0.7246 -2.2743 H 1 noname 0.0247 49 H12 7.2349 -0.4168 -3.4233 H 1 noname 0.0247 50 H13 5.4723 -0.1692 -3.4233 H 1 noname 0.0247 51 H14 5.3599 -3.9594 -1.7457 H 1 noname 0.0515 52 H15 2.9093 -4.2332 -1.6583 H 1 noname 0.0250 53 H16 2.7019 -3.3501 -3.1898 H 1 noname 0.0250 54 H17 3.4360 -4.9716 -3.1898 H 1 noname 0.0250 55 H18 6.8276 -5.0245 -3.1769 H 1 noname 0.0843 56 H19 4.1936 -1.9640 -4.7588 H 1 noname 0.0635 57 H20 7.6025 -4.0979 -7.9808 H 1 noname 0.1358 58 H21 9.5561 -3.3335 -9.1452 H 1 noname 0.0857 59 H22 8.4806 -1.6882 -5.2231 H 1 noname 0.0672 60 H23 5.7537 -0.6726 -11.3406 H 1 noname 0.1273 61 H24 7.2886 -0.6726 -10.5012 H 1 noname 0.1273 62 H25 2.7188 1.1876 -6.5281 H 1 noname 0.0312 63 H26 3.0977 2.0357 -8.0465 H 1 noname 0.0312 64 H27 1.9366 0.6866 -8.0465 H 1 noname 0.0312 65 H28 13.2333 -0.8387 -5.6784 H 1 noname 0.0535 66 H29 13.2930 -1.9199 -7.0911 H 1 noname 0.0535 67 H30 14.2248 -0.4034 -7.0911 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 1 35 28 33 2 36 32 34 2 37 33 35 1 38 33 34 1 39 34 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 11 49 1 53 11 50 1 54 12 51 1 55 14 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 21 57 1 61 27 58 1 62 28 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 37 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1