@MOLECULE 50343235 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.1202 -1.6701 -1.7648 S.3 1 noname -0.1494 2 C1 0.9285 -1.3171 -3.4884 C.2 1 noname 0.1125 3 C2 -0.5667 -1.4728 -1.3261 C.2 1 noname 0.0502 4 N1 -0.4052 -1.0853 -3.6144 N.2 1 noname -0.1898 5 N2 1.8712 -1.2858 -4.4403 N.3 1 noname -0.0936 6 C3 -1.2307 -1.1547 -2.5302 C.2 1 noname 0.0420 7 C4 -1.2274 -1.5764 -0.1047 C.2 1 noname 0.0149 8 C5 1.5367 -0.9964 -5.7052 C.2 1 noname 0.1372 9 C6 -2.6287 -0.9299 -2.5921 C.2 1 noname -0.0003 10 C7 -2.6511 -1.3507 -0.1099 C.2 1 noname -0.0142 11 O1 2.4161 -0.9672 -6.5931 O.2 1 noname -0.2752 12 C8 0.1453 -0.7153 -6.0463 C.3 1 noname 0.0099 13 C9 -3.3249 -1.0362 -1.3538 C.2 1 noname -0.0153 14 C10 -3.4106 -1.4393 1.1218 C.2 1 noname 0.0408 15 N3 -4.7745 -1.2254 1.1088 N.2 1 noname -0.1871 16 C11 -2.7606 -1.7503 2.3710 C.2 1 noname -0.0029 17 C12 -5.5847 -1.2837 2.2038 C.2 1 noname 0.1229 18 C13 -3.5790 -1.8136 3.5034 C.2 1 noname 0.0247 19 O2 -6.9162 -1.0679 2.1500 O.3 1 noname -0.2034 20 N4 -4.9208 -1.5815 3.3624 N.2 1 noname -0.2002 21 C14 -7.5857 -2.2972 1.9117 C.3 1 noname 0.0818 22 C15 -9.0258 -2.0638 1.8534 C.2 1 noname -0.0338 23 C16 -9.8935 -3.1262 1.6284 C.2 1 noname -0.0192 24 C17 -9.5291 -0.7793 2.0230 C.2 1 noname -0.0607 25 C18 -11.2645 -2.9040 1.5730 C.2 1 noname 0.0027 26 C19 -10.9001 -0.5571 1.9675 C.2 1 noname -0.0489 27 O3 -12.1072 -3.9357 1.3544 O.3 1 noname -0.2771 28 C20 -11.7678 -1.6194 1.7425 C.2 1 noname -0.0303 29 C21 -12.3156 -4.0892 -0.0418 C.3 1 noname 0.0423 30 H1 2.8338 -1.4802 -4.2043 H 1 noname 0.1394 31 H2 -0.6662 -1.8186 0.7978 H 1 noname 0.0645 32 H3 -3.1340 -0.6914 -3.5280 H 1 noname 0.0646 33 H4 -0.4364 -0.5978 -5.1320 H 1 noname 0.0324 34 H5 0.0929 0.2032 -6.6308 H 1 noname 0.0324 35 H6 -0.2596 -1.5415 -6.6308 H 1 noname 0.0324 36 H7 -4.4026 -0.8726 -1.3581 H 1 noname 0.0630 37 H8 -1.6891 -1.9309 2.4561 H 1 noname 0.0661 38 H9 -3.1738 -2.0423 4.4891 H 1 noname 0.0841 39 H10 -7.2718 -2.6297 0.9222 H 1 noname 0.0624 40 H11 -7.3947 -2.9235 2.7831 H 1 noname 0.0624 41 H12 -9.4988 -4.1335 1.4955 H 1 noname 0.0653 42 H13 -8.8486 0.0538 2.1994 H 1 noname 0.0626 43 H14 -11.2948 0.4502 2.1005 H 1 noname 0.0623 44 H15 -12.8429 -1.4452 1.6990 H 1 noname 0.0650 45 H16 -12.3525 -5.1501 -0.2892 H 1 noname 0.0535 46 H17 -13.2573 -3.6176 -0.3226 H 1 noname 0.0535 47 H18 -11.4968 -3.6176 -0.5853 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 1 30 25 28 2 31 26 28 1 32 27 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 26 43 1 47 28 44 1 48 29 45 1 49 29 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1