@MOLECULE 72941435 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8932 -0.2534 3.6060 O.2 1 noname -0.2931 2 O2 1.5443 -1.0348 -4.2069 O.3 1 noname -0.2860 3 N1 -0.8870 -1.7675 1.7623 N.3 1 noname -0.2921 4 C1 -1.1035 -2.9239 -0.4251 C.3 1 noname 0.0297 5 C2 -0.1630 -2.6265 0.7899 C.3 1 noname 0.0167 6 C3 -2.6258 -3.0815 -0.0440 C.3 1 noname -0.0411 7 C4 -2.9306 -3.3307 1.4607 C.3 1 noname -0.0395 8 C5 -2.1117 -2.3719 2.3625 C.3 1 noname -0.0010 9 C6 -0.8033 -1.7823 -1.3882 C.2 1 noname -0.0445 10 C7 -0.8476 -4.3858 -0.9090 C.3 1 noname -0.0540 11 C8 1.0893 -1.8973 0.2989 C.3 1 noname -0.0487 12 C9 0.0275 -1.3598 2.8276 C.3 1 noname 0.0622 13 C10 0.2615 -1.9216 -2.3702 C.2 1 noname -0.0315 14 C11 -1.4962 -0.5108 -1.3196 C.2 1 noname -0.0719 15 C12 -0.6839 -0.5158 3.7831 C.2 1 noname 0.0990 16 C13 0.5680 -0.8828 -3.2869 C.2 1 noname -0.0024 17 C14 -1.2064 0.5494 -2.2341 C.2 1 noname -0.0527 18 C15 -0.1851 0.3277 -3.2090 C.2 1 noname -0.0376 19 C16 -0.0165 -0.0039 4.8898 C.2 1 noname -0.0182 20 C17 -0.6939 0.7996 5.7996 C.2 1 noname -0.0182 21 C18 1.3282 -0.2957 5.0868 C.2 1 noname -0.0182 22 C19 -0.0265 1.3114 6.9062 C.2 1 noname -0.0480 23 C20 1.9955 0.2162 6.1934 C.2 1 noname -0.0480 24 C21 1.3182 1.0197 7.1032 C.2 1 noname -0.0404 25 H1 0.0604 -3.5737 1.2806 H 1 noname 0.0473 26 H2 -3.1786 -2.2069 -0.3868 H 1 noname 0.0276 27 H3 -3.0521 -3.8965 -0.6289 H 1 noname 0.0276 28 H4 -3.9947 -3.1828 1.6452 H 1 noname 0.0280 29 H5 -2.6069 -4.3456 1.6915 H 1 noname 0.0280 30 H6 -2.7617 -1.5806 2.7360 H 1 noname 0.0430 31 H7 -1.8180 -2.9398 3.2452 H 1 noname 0.0430 32 H8 -1.4968 -4.6071 -1.7562 H 1 noname 0.0240 33 H9 -1.0612 -5.0802 -0.0964 H 1 noname 0.0240 34 H10 0.1941 -4.4910 -1.2124 H 1 noname 0.0240 35 H11 1.6204 -2.5274 -0.4145 H 1 noname 0.0246 36 H12 0.8002 -0.9644 -0.1851 H 1 noname 0.0246 37 H13 1.7393 -1.6806 1.1466 H 1 noname 0.0246 38 H14 0.4087 -2.2445 3.3376 H 1 noname 0.0516 39 H15 0.8593 -0.8012 2.3984 H 1 noname 0.0516 40 H16 0.8005 -2.7870 -2.4004 H 1 noname 0.0653 41 H17 -2.2073 -0.3692 -0.6022 H 1 noname 0.0625 42 H18 -1.7116 1.4344 -2.1920 H 1 noname 0.0623 43 H19 0.0150 1.0689 -3.8806 H 1 noname 0.0650 44 H20 1.6128 -0.2206 -4.7480 H 1 noname 0.2181 45 H21 -1.6806 1.0137 5.6550 H 1 noname 0.0630 46 H22 1.8252 -0.8853 4.4192 H 1 noname 0.0630 47 H23 -0.5235 1.9011 7.5738 H 1 noname 0.0622 48 H24 2.9823 0.0021 6.3379 H 1 noname 0.0622 49 H25 1.8079 1.3953 7.9153 H 1 noname 0.0622 @BOND 1 1 15 2 2 2 16 1 3 2 44 1 4 3 5 1 5 3 8 1 6 3 12 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 25 1 13 6 7 1 14 6 26 1 15 6 27 1 16 7 8 1 17 7 28 1 18 7 29 1 19 8 30 1 20 8 31 1 21 9 13 2 22 9 14 1 23 10 32 1 24 10 33 1 25 10 34 1 26 11 35 1 27 11 36 1 28 11 37 1 29 12 15 1 30 12 38 1 31 12 39 1 32 13 16 1 33 13 40 1 34 14 17 2 35 14 41 1 36 15 19 1 37 16 18 2 38 17 18 1 39 17 42 1 40 18 43 1 41 19 20 2 42 19 21 1 43 20 22 1 44 20 45 1 45 21 23 2 46 21 46 1 47 22 24 2 48 22 47 1 49 23 24 1 50 23 48 1 51 24 49 1 @SUBSTRUCTURE 1 noname 1