@MOLECULE 76971907 60 60 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3040 -0.9890 1.7145 O.3 1 noname -0.2138 2 O2 -4.1078 -2.7293 2.1589 O.2 1 noname -0.2494 3 O3 -3.7633 2.5709 2.7569 O.2 1 noname -0.2902 4 O4 -6.2876 -0.5716 -2.3719 O.3 1 noname -0.2024 5 O5 -5.1274 0.7620 -3.7676 O.2 1 noname -0.2478 6 N1 -3.0203 0.5320 2.3763 N.3 1 noname -0.0658 7 N2 -4.6465 0.9653 -0.4100 N.3 1 noname -0.2949 8 C1 -1.3804 -2.5898 0.7846 C.3 1 noname -0.0394 9 C2 -0.1705 -3.4767 1.2304 C.3 1 noname -0.0503 10 C3 -1.4420 -2.1590 -0.7296 C.3 1 noname -0.0503 11 C4 -0.0461 -2.0825 -1.3947 C.3 1 noname -0.0530 12 C5 0.5231 -4.2538 0.0736 C.3 1 noname -0.0530 13 C6 -1.5039 -1.4010 1.7820 C.3 1 noname -0.0249 14 C7 0.8207 -3.3674 -1.1812 C.3 1 noname -0.0533 15 C8 -2.8546 -0.6701 1.6192 C.3 1 noname 0.1002 16 C9 -4.0781 -1.5207 1.8338 C.2 1 noname 0.1440 17 C10 -3.7124 1.6319 1.9466 C.2 1 noname 0.0493 18 C11 -4.4357 1.9594 0.6620 C.3 1 noname 0.0791 19 C12 -5.3742 1.5873 -1.5151 C.3 1 noname 0.0945 20 C13 -4.5998 2.7094 -2.0373 C.3 1 noname -0.0284 21 C14 -5.7622 2.6498 0.9854 C.3 1 noname -0.0412 22 C15 -5.3613 3.3603 -3.1938 C.3 1 noname -0.0541 23 C16 -5.5925 0.5576 -2.6255 C.2 1 noname 0.1489 24 C17 -4.5498 4.5362 -3.7410 C.3 1 noname -0.0653 25 C18 -5.9913 -1.7630 -3.0853 C.3 1 noname 0.0536 26 C19 -5.5669 -2.8547 -2.1009 C.3 1 noname -0.0409 27 H1 -2.2983 -3.1668 0.8968 H 1 noname 0.0303 28 H2 -2.0695 -2.8590 -1.2813 H 1 noname 0.0269 29 H3 -1.9527 -1.2006 -0.8239 H 1 noname 0.0269 30 H4 -0.4983 -4.1804 1.9955 H 1 noname 0.0269 31 H5 0.5787 -2.7879 1.6207 H 1 noname 0.0269 32 H6 -0.0978 -5.1006 -0.2187 H 1 noname 0.0266 33 H7 1.4468 -4.7066 0.4340 H 1 noname 0.0266 34 H8 -0.1620 -1.8958 -2.4623 H 1 noname 0.0266 35 H9 0.4848 -1.2690 -0.9004 H 1 noname 0.0266 36 H10 -1.4123 -1.7721 2.8028 H 1 noname 0.0291 37 H11 -0.6747 -0.7139 1.6136 H 1 noname 0.0291 38 H12 0.7831 -3.9844 -2.0790 H 1 noname 0.0266 39 H13 1.8443 -3.0027 -1.0964 H 1 noname 0.0266 40 H14 -2.7580 -0.3149 0.5940 H 1 noname 0.0578 41 H15 -2.6470 0.5532 3.2746 H 1 noname 0.1319 42 H16 -3.8688 2.7840 0.2299 H 1 noname 0.0559 43 H17 -6.3393 1.9467 -1.1580 H 1 noname 0.0574 44 H18 -5.1886 0.1798 -0.0445 H 1 noname 0.1237 45 H19 -4.4443 3.4430 -1.2462 H 1 noname 0.0288 46 H20 -3.6347 2.3500 -2.3944 H 1 noname 0.0288 47 H21 -5.6067 3.3833 1.7765 H 1 noname 0.0251 48 H22 -6.4874 1.9065 1.3166 H 1 noname 0.0251 49 H23 -6.1376 3.1514 0.0935 H 1 noname 0.0251 50 H24 -6.3264 3.7197 -2.8367 H 1 noname 0.0264 51 H25 -5.5169 2.6267 -3.9849 H 1 noname 0.0264 52 H26 -6.1076 -1.5285 1.9138 H 1 noname 0.2213 53 H27 -5.0924 4.9999 -4.5649 H 1 noname 0.0230 54 H28 -4.3943 5.2698 -2.9499 H 1 noname 0.0230 55 H29 -3.5848 4.1768 -4.0981 H 1 noname 0.0230 56 H30 -6.8767 -2.0897 -3.6306 H 1 noname 0.0570 57 H31 -5.1807 -1.5732 -3.7889 H 1 noname 0.0570 58 H32 -5.3395 -3.7693 -2.6485 H 1 noname 0.0254 59 H33 -6.3775 -3.0446 -1.3973 H 1 noname 0.0254 60 H34 -4.6815 -2.5280 -1.5555 H 1 noname 0.0254 @BOND 1 1 16 1 2 1 52 1 3 2 16 2 4 3 17 2 5 4 23 1 6 4 25 1 7 5 23 2 8 15 6 1 9 6 17 1 10 6 41 1 11 18 7 1 12 19 7 1 13 7 44 1 14 8 9 1 15 8 10 1 16 8 13 1 17 8 27 1 18 9 12 1 19 9 30 1 20 9 31 1 21 10 11 1 22 10 28 1 23 10 29 1 24 11 14 1 25 11 34 1 26 11 35 1 27 12 14 1 28 12 32 1 29 12 33 1 30 13 15 1 31 13 36 1 32 13 37 1 33 14 38 1 34 14 39 1 35 15 16 1 36 15 40 1 37 17 18 1 38 18 21 1 39 18 42 1 40 19 20 1 41 19 23 1 42 19 43 1 43 20 22 1 44 20 45 1 45 20 46 1 46 21 47 1 47 21 48 1 48 21 49 1 49 22 24 1 50 22 50 1 51 22 51 1 52 24 53 1 53 24 54 1 54 24 55 1 55 25 26 1 56 25 56 1 57 25 57 1 58 26 58 1 59 26 59 1 60 26 60 1 @SUBSTRUCTURE 1 noname 1