@MOLECULE 59232326 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 3.6431 6.5878 1.6719 S 1 noname -0.1176 2 O1 4.5591 7.6192 0.8812 O.2 1 noname -0.1976 3 O2 4.2196 5.1175 1.4877 O.2 1 noname -0.1976 4 O3 -3.6231 8.8274 -3.3584 O.3 1 noname -0.2595 5 O4 3.6080 7.9731 7.3657 O.3 1 noname -0.2695 6 O5 -5.8092 9.0258 0.2653 O.3 1 noname -0.3378 7 O6 -5.8140 9.3144 -5.1914 O.3 1 noname -0.2113 8 O7 -4.5570 7.8805 -6.3899 O.2 1 noname -0.2461 9 N1 2.0276 6.6566 1.0511 N.3 1 noname 0.0095 10 N2 0.1338 6.9941 -0.9327 N.3 1 noname -0.1290 11 N3 -5.2792 10.2178 -1.4925 N.2 1 noname -0.1961 12 C1 1.7715 5.4556 0.1896 C.3 1 noname 0.0297 13 C2 1.7453 8.0424 0.5411 C.3 1 noname 0.0297 14 C3 1.0638 8.1020 -0.8508 C.3 1 noname 0.0173 15 C4 0.5986 5.6145 -0.8190 C.3 1 noname 0.0173 16 C5 -1.1936 7.3112 -1.0117 C.2 1 noname -0.0037 17 C6 3.6327 6.9968 3.3529 C.2 1 noname 0.0071 18 C7 -1.7418 7.8113 -2.2489 C.2 1 noname -0.0245 19 C8 -1.9792 7.1603 0.1754 C.2 1 noname -0.0641 20 C9 3.4214 8.3130 3.7466 C.2 1 noname 0.0237 21 C10 3.8357 6.0092 4.3097 C.2 1 noname 0.0237 22 C11 -3.0677 8.3275 -2.2340 C.2 1 noname 0.0383 23 C12 -3.3023 7.6615 0.1739 C.2 1 noname -0.0098 24 C13 -3.8058 8.3070 -0.9992 C.2 1 noname -0.0207 25 C14 3.4131 8.6416 5.0972 C.2 1 noname -0.0049 26 C15 3.8274 6.3378 5.6603 C.2 1 noname -0.0049 27 C16 3.6161 7.6540 6.0540 C.2 1 noname 0.0293 28 C17 -4.9513 9.1138 -0.7912 C.2 1 noname 0.1153 29 C18 2.2864 7.8592 7.8725 C.3 1 noname 0.0586 30 C19 -4.2937 7.7889 -4.0572 C.3 1 noname 0.1390 31 C20 2.2773 8.2209 9.3591 C.3 1 noname -0.0384 32 C21 1.3640 8.8125 7.1100 C.3 1 noname -0.0384 33 C22 -6.6686 10.0635 0.2166 C.2 1 noname 0.0639 34 C23 -6.3233 10.8163 -0.8998 C.2 1 noname 0.0565 35 C24 -4.8943 8.3296 -5.2731 C.2 1 noname 0.1487 36 H1 1.1355 8.5796 1.2675 H 1 noname 0.0458 37 H2 2.6820 8.5957 0.4735 H 1 noname 0.0458 38 H3 1.5915 4.5864 0.8222 H 1 noname 0.0458 39 H4 2.6830 5.3024 -0.3882 H 1 noname 0.0458 40 H5 0.5196 9.0413 -0.9490 H 1 noname 0.0448 41 H6 1.8518 7.9471 -1.5878 H 1 noname 0.0448 42 H7 -0.2307 4.9756 -0.5155 H 1 noname 0.0448 43 H8 0.9300 5.2517 -1.7920 H 1 noname 0.0448 44 H9 -1.1946 7.7954 -3.1095 H 1 noname 0.0667 45 H10 -1.5946 6.7028 1.0019 H 1 noname 0.0639 46 H11 3.2724 9.0377 3.0445 H 1 noname 0.0640 47 H12 3.9908 5.0433 4.0207 H 1 noname 0.0640 48 H13 -3.8912 7.5635 1.0009 H 1 noname 0.0631 49 H14 3.2580 9.6074 5.3862 H 1 noname 0.0650 50 H15 3.9764 5.6130 6.3624 H 1 noname 0.0650 51 H16 1.9356 6.8351 7.7455 H 1 noname 0.0602 52 H17 -5.0738 7.3687 -3.4224 H 1 noname 0.0682 53 H18 -3.5799 7.0084 -4.3206 H 1 noname 0.0682 54 H19 1.2628 8.1335 9.7480 H 1 noname 0.0257 55 H20 2.6281 9.2451 9.4860 H 1 noname 0.0257 56 H21 2.9344 7.5418 9.9023 H 1 noname 0.0257 57 H22 0.3495 8.7251 7.4989 H 1 noname 0.0257 58 H23 1.3705 8.5548 6.0509 H 1 noname 0.0257 59 H24 1.7148 9.8367 7.2369 H 1 noname 0.0257 60 H25 -7.4255 10.2584 0.8720 H 1 noname 0.0918 61 H26 -6.7823 11.6717 -1.2128 H 1 noname 0.0861 62 H27 -5.8992 9.9668 -5.9177 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 9 1 4 1 17 1 5 4 22 1 6 4 30 1 7 5 27 1 8 5 29 1 9 6 28 1 10 6 33 1 11 7 35 1 12 7 62 1 13 8 35 2 14 9 12 1 15 9 13 1 16 10 14 1 17 10 15 1 18 10 16 1 19 11 28 2 20 11 34 1 21 12 15 1 22 12 38 1 23 12 39 1 24 13 14 1 25 13 36 1 26 13 37 1 27 14 40 1 28 14 41 1 29 15 42 1 30 15 43 1 31 16 18 2 32 16 19 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 44 1 37 19 23 2 38 19 45 1 39 20 25 1 40 20 46 1 41 21 26 2 42 21 47 1 43 22 24 2 44 23 24 1 45 23 48 1 46 24 28 1 47 25 27 2 48 25 49 1 49 26 27 1 50 26 50 1 51 29 31 1 52 29 32 1 53 29 51 1 54 30 35 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 32 59 1 63 33 34 2 64 33 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1