@MOLECULE 174740 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 3.6734 -3.4032 -0.8450 O.3 1 noname -0.3783 2 C1 3.9904 -2.0618 -1.3457 C.3 1 noname 0.0625 3 C2 2.3769 -3.7340 -0.2523 C.3 1 noname 0.0599 4 C3 3.3134 -0.9118 -0.5174 C.3 1 noname 0.0365 5 C4 1.4475 -2.5090 -0.0081 C.3 1 noname 0.0284 6 N1 2.2443 -1.3668 0.3760 N.3 1 noname -0.0854 7 C5 4.3787 -0.1742 0.2963 C.3 1 noname -0.0469 8 C6 2.0415 -0.8214 1.6271 C.2 1 noname 0.0616 9 N2 2.1773 -1.6696 2.7011 N.2 1 noname -0.2244 10 C7 1.7155 0.5488 1.8628 C.2 1 noname 0.0079 11 C8 2.1148 -1.2846 4.0043 C.2 1 noname 0.0830 12 C9 1.6870 0.9365 3.2388 C.2 1 noname 0.0563 13 C10 1.3872 1.5432 0.8864 C.2 1 noname -0.0087 14 N3 1.8880 0.0277 4.2323 N.2 1 noname -0.2175 15 C11 2.2755 -2.1919 5.0449 C.2 1 noname -0.0208 16 N4 1.4294 2.2386 3.5734 N.2 1 noname -0.2040 17 C12 1.0881 2.8763 1.2763 C.2 1 noname -0.0094 18 C13 2.2044 -1.7572 6.3633 C.2 1 noname -0.0255 19 C14 2.5072 -3.5340 4.7672 C.2 1 noname -0.0290 20 C15 1.1338 3.2067 2.6532 C.2 1 noname 0.0301 21 C16 2.3651 -2.6646 7.4039 C.2 1 noname -0.0462 22 C17 2.6679 -4.4414 5.8078 C.2 1 noname -0.0507 23 C18 0.8794 4.5089 3.0674 C.2 1 noname -0.0382 24 C19 2.5969 -4.0067 7.1262 C.2 1 noname -0.0477 25 C20 2.2905 -2.2080 8.7887 C.3 1 noname -0.0011 26 C21 1.4872 5.0045 4.2150 C.2 1 noname -0.0113 27 C22 0.0171 5.3155 2.3340 C.2 1 noname -0.0221 28 C23 1.2328 6.3067 4.6292 C.2 1 noname -0.0052 29 C24 -0.2374 6.6178 2.7482 C.2 1 noname -0.0188 30 C25 0.3705 7.1134 3.8958 C.2 1 noname 0.0214 31 C26 1.8713 6.8273 5.8346 C.3 1 noname 0.0708 32 O2 0.1234 8.3781 4.2981 O.3 1 noname -0.2736 33 O3 0.8745 7.2056 6.7725 O.3 1 noname -0.3914 34 C27 1.0682 9.2566 3.7049 C.3 1 noname 0.0423 35 H1 5.0677 -1.9652 -1.2111 H 1 noname 0.0582 36 H2 3.5616 -2.0334 -2.3474 H 1 noname 0.0582 37 H3 1.8873 -4.3588 -0.9993 H 1 noname 0.0580 38 H4 2.6219 -4.1457 0.7267 H 1 noname 0.0580 39 H5 2.7917 -0.2396 -1.1986 H 1 noname 0.0492 40 H6 0.9902 -2.2374 -0.9595 H 1 noname 0.0459 41 H7 0.8196 -2.7287 0.8554 H 1 noname 0.0459 42 H8 4.1824 -0.3101 1.3598 H 1 noname 0.0247 43 H9 5.3630 -0.5752 0.0543 H 1 noname 0.0247 44 H10 4.3497 0.8882 0.0543 H 1 noname 0.0247 45 H11 1.3645 1.2809 -0.1713 H 1 noname 0.0632 46 H12 0.8287 3.6308 0.5337 H 1 noname 0.0645 47 H13 2.0227 -0.7048 6.5810 H 1 noname 0.0633 48 H14 2.5630 -3.8750 3.7334 H 1 noname 0.0630 49 H15 2.8497 -5.4939 5.5901 H 1 noname 0.0622 50 H16 2.7229 -4.7182 7.9422 H 1 noname 0.0625 51 H17 2.2546 -3.0704 9.4542 H 1 noname 0.0279 52 H18 3.1692 -1.6063 9.0207 H 1 noname 0.0279 53 H19 1.3918 -1.6063 8.9249 H 1 noname 0.0279 54 H20 2.1634 4.3720 4.7902 H 1 noname 0.0634 55 H21 -0.4596 4.9269 1.4341 H 1 noname 0.0630 56 H22 -0.9136 7.2503 2.1731 H 1 noname 0.0650 57 H23 2.4227 6.0045 6.2895 H 1 noname 0.0615 58 H24 2.3916 7.7434 5.5550 H 1 noname 0.0615 59 H25 1.2087 7.0788 7.6634 H 1 noname 0.2105 60 H26 1.6243 9.7738 4.4868 H 1 noname 0.0535 61 H27 1.7588 8.6835 3.0862 H 1 noname 0.0535 62 H28 0.5467 9.9870 3.0862 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 2 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 21 25 1 28 22 24 1 29 23 26 2 30 23 27 1 31 26 28 1 32 27 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 2 35 1 40 2 36 1 41 3 37 1 42 3 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 7 42 1 47 7 43 1 48 7 44 1 49 13 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 27 55 1 60 29 56 1 61 31 57 1 62 31 58 1 63 33 59 1 64 34 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1