@MOLECULE 50343238 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.1959 -1.6903 -1.7271 S.3 1 noname -0.1494 2 C1 1.0459 -1.3267 -3.4528 C.2 1 noname 0.1125 3 C2 -0.4982 -1.4780 -1.3248 C.2 1 noname 0.0502 4 N1 -0.2823 -1.0807 -3.6070 N.2 1 noname -0.1898 5 N2 2.0096 -1.3003 -4.3834 N.3 1 noname -0.0936 6 C3 -1.1322 -1.1472 -2.5416 C.2 1 noname 0.0420 7 C4 -1.1868 -1.5809 -0.1188 C.2 1 noname 0.0149 8 C5 1.7062 -1.0013 -5.6539 C.2 1 noname 0.1372 9 C6 -2.5262 -0.9078 -2.6331 C.2 1 noname -0.0003 10 C7 -2.6077 -1.3407 -0.1543 C.2 1 noname -0.0142 11 O1 2.6052 -0.9766 -6.5220 O.2 1 noname -0.2752 12 C8 0.3255 -0.7043 -6.0241 C.3 1 noname 0.0099 13 C9 -3.2507 -1.0132 -1.4110 C.2 1 noname -0.0153 14 C10 -3.3951 -1.4277 1.0599 C.2 1 noname 0.0408 15 N3 -4.7562 -1.1998 1.0180 N.2 1 noname -0.1871 16 C11 -2.7761 -1.7515 2.3215 C.2 1 noname -0.0029 17 C12 -5.5909 -1.2553 2.0945 C.2 1 noname 0.1229 18 C13 -3.6198 -1.8121 3.4353 C.2 1 noname 0.0247 19 O2 -6.9187 -1.0257 2.0125 O.3 1 noname -0.2034 20 N4 -4.9558 -1.5657 3.2659 N.2 1 noname -0.2002 21 C14 -7.5951 -2.2470 1.7531 C.3 1 noname 0.0817 22 C15 -9.0311 -1.9986 1.6643 C.2 1 noname -0.0548 23 C16 -9.9043 -3.0509 1.4147 C.2 1 noname -0.0401 24 C17 -9.5250 -0.7099 1.8294 C.2 1 noname -0.0401 25 C18 -11.2714 -2.8145 1.3302 C.2 1 noname -0.0275 26 C19 -10.8922 -0.4735 1.7448 C.2 1 noname -0.0275 27 C20 -11.7653 -1.5258 1.4952 C.2 1 noname 0.0003 28 O3 -13.0931 -1.2961 1.4132 O.3 1 noname -0.2774 29 C21 -13.6771 -1.4296 2.7006 C.3 1 noname 0.0423 30 H1 2.9648 -1.5057 -4.1273 H 1 noname 0.1394 31 H2 -0.6482 -1.8333 0.7946 H 1 noname 0.0645 32 H3 -3.0082 -0.6595 -3.5787 H 1 noname 0.0646 33 H4 -0.2729 -0.5756 -5.1222 H 1 noname 0.0324 34 H5 0.2964 0.2123 -6.6133 H 1 noname 0.0324 35 H6 -0.0779 -1.5279 -6.6133 H 1 noname 0.0324 36 H7 -4.3262 -0.8386 -1.4383 H 1 noname 0.0630 37 H8 -1.7085 -1.9435 2.4293 H 1 noname 0.0661 38 H9 -3.2389 -2.0498 4.4285 H 1 noname 0.0841 39 H10 -7.2627 -2.5777 0.7691 H 1 noname 0.0624 40 H11 -7.4297 -2.8795 2.6253 H 1 noname 0.0624 41 H12 -9.5169 -4.0615 1.2852 H 1 noname 0.0627 42 H13 -8.8403 0.1153 2.0251 H 1 noname 0.0627 43 H14 -11.9561 -3.6397 1.1344 H 1 noname 0.0650 44 H15 -11.2795 0.5371 1.8743 H 1 noname 0.0650 45 H16 -13.7866 -2.4869 2.9421 H 1 noname 0.0535 46 H17 -13.0359 -0.9522 3.4416 H 1 noname 0.0535 47 H18 -14.6569 -0.9522 2.7064 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 5 30 1 34 7 31 1 35 9 32 1 36 12 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 16 37 1 41 18 38 1 42 21 39 1 43 21 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 29 45 1 49 29 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1