@MOLECULE 50103898 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 2.2692 -0.9446 -2.2347 S 1 noname -0.0798 2 O1 1.4062 -2.0461 -2.9899 O.2 1 noname -0.1912 3 O2 3.7485 -0.9389 -2.8177 O.2 1 noname -0.1912 4 N1 2.3156 -1.2982 -0.5930 N.3 1 noname 0.1180 5 C1 1.5509 0.6116 -2.4694 C.2 1 noname 0.0185 6 C2 3.4994 -1.8469 -0.2876 C.2 1 noname 0.0064 7 C3 1.3336 -2.1593 -0.2936 C.2 1 noname -0.0184 8 C4 2.3270 1.7593 -2.3576 C.2 1 noname 0.0226 9 C5 0.1976 0.7142 -2.7698 C.2 1 noname 0.0226 10 C6 4.0513 -1.6604 1.0061 C.2 1 noname 0.0050 11 C7 4.1943 -2.6112 -1.2586 C.2 1 noname -0.0091 12 C8 0.0082 -1.8095 -0.5244 C.2 1 noname -0.0357 13 C9 1.6402 -3.4022 0.2478 C.2 1 noname -0.0357 14 C10 1.7498 3.0097 -2.5461 C.2 1 noname -0.0113 15 C11 -0.3796 1.9646 -2.9584 C.2 1 noname -0.0113 16 C12 5.3304 -2.2850 1.3021 C.2 1 noname 0.0405 17 C13 3.3718 -0.8878 1.9890 C.2 1 noname -0.0180 18 C14 5.4367 -3.1983 -0.9159 C.2 1 noname -0.0016 19 C15 -1.0105 -2.7028 -0.2139 C.2 1 noname -0.0571 20 C16 0.6214 -4.2955 0.5584 C.2 1 noname -0.0571 21 C17 0.3965 3.1123 -2.8465 C.2 1 noname 0.0094 22 N2 5.9568 -3.0245 0.3390 N.2 1 noname -0.2550 23 C18 5.9343 -2.1350 2.5829 C.2 1 noname -0.0092 24 C19 3.9845 -0.7538 3.2652 C.2 1 noname -0.0359 25 C20 -0.7039 -3.9457 0.3276 C.2 1 noname -0.0662 26 N3 -0.1599 4.3177 -3.0283 N.3 1 noname -0.1365 27 C21 5.2389 -1.3635 3.5570 C.2 1 noname -0.0317 28 C22 3.3451 -0.0109 4.2507 C.2 1 noname -0.0530 29 C23 0.3272 5.3850 -2.3809 C.2 1 noname 0.1272 30 C24 3.9298 0.1304 5.5038 C.2 1 noname -0.0376 31 C25 2.1209 0.5907 3.9831 C.2 1 noname -0.0376 32 O3 -0.1918 6.5094 -2.5504 O.2 1 noname -0.2773 33 C26 1.4642 5.2346 -1.4774 C.3 1 noname 0.0098 34 C27 3.2903 0.8733 6.4893 C.2 1 noname -0.0281 35 C28 1.4814 1.3336 4.9687 C.2 1 noname -0.0281 36 C29 2.0661 1.4749 6.2218 C.2 1 noname 0.0001 37 O4 1.4450 2.1964 7.1789 O.3 1 noname -0.2860 38 H1 3.3882 1.6788 -2.1220 H 1 noname 0.0639 39 H2 -0.4110 -0.1858 -2.8575 H 1 noname 0.0639 40 H3 3.7782 -2.7458 -2.2570 H 1 noname 0.0656 41 H4 -0.2322 -0.8348 -0.9490 H 1 noname 0.0639 42 H5 2.6794 -3.6765 0.4288 H 1 noname 0.0639 43 H6 2.3584 3.9097 -2.4584 H 1 noname 0.0639 44 H7 -1.4408 2.0451 -3.1939 H 1 noname 0.0639 45 H8 2.4142 -0.4146 1.7718 H 1 noname 0.0636 46 H9 6.0030 -3.7949 -1.6311 H 1 noname 0.0840 47 H10 -2.0498 -2.4285 -0.3949 H 1 noname 0.0623 48 H11 0.8619 -5.2702 0.9830 H 1 noname 0.0623 49 H12 6.8960 -2.5951 2.8098 H 1 noname 0.0645 50 H13 -1.5027 -4.6461 0.5711 H 1 noname 0.0622 51 H14 -0.9464 4.4218 -3.6533 H 1 noname 0.1370 52 H15 5.6762 -1.2368 4.5474 H 1 noname 0.0629 53 H16 4.8897 -0.3413 5.7136 H 1 noname 0.0630 54 H17 1.6624 0.4798 3.0005 H 1 noname 0.0630 55 H18 1.1168 5.2805 -0.4453 H 1 noname 0.0324 56 H19 1.9456 4.2731 -1.6562 H 1 noname 0.0324 57 H20 2.1791 6.0377 -1.6562 H 1 noname 0.0324 58 H21 3.7488 0.9842 7.4720 H 1 noname 0.0650 59 H22 0.5214 1.8053 4.7588 H 1 noname 0.0650 60 H23 1.0345 1.6025 7.8116 H 1 noname 0.2181 @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 5 8 2 8 5 9 1 9 6 10 1 10 6 11 2 11 7 12 2 12 7 13 1 13 8 14 1 14 9 15 2 15 10 16 1 16 10 17 2 17 11 18 1 18 12 19 1 19 13 20 2 20 14 21 2 21 15 21 1 22 16 22 1 23 16 23 2 24 17 24 1 25 18 22 2 26 19 25 2 27 20 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 24 27 2 32 26 29 1 33 28 30 2 34 28 31 1 35 29 32 2 36 29 33 1 37 30 34 1 38 31 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 8 38 1 43 9 39 1 44 11 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 20 48 1 53 23 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 30 53 1 58 31 54 1 59 33 55 1 60 33 56 1 61 33 57 1 62 34 58 1 63 35 59 1 64 37 60 1 @SUBSTRUCTURE 1 noname 1