@MOLECULE 50343223 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 1.7356 -0.0012 -0.1334 S.3 1 noname -0.1494 2 C1 1.9594 1.7265 -0.4450 C.2 1 noname 0.1125 3 C2 0.0336 0.0841 0.2823 C.2 1 noname 0.0500 4 N1 0.7234 2.2477 -0.2234 N.2 1 noname -0.1899 5 N2 3.0781 2.3670 -0.8112 N.3 1 noname -0.0936 6 C3 -0.3145 1.4457 0.1523 C.2 1 noname 0.0414 7 C4 -0.8781 -0.8941 0.6712 C.2 1 noname 0.0142 8 C5 3.0585 3.6929 -1.0040 C.2 1 noname 0.1372 9 C6 -1.6273 1.9221 0.3942 C.2 1 noname -0.0004 10 C7 -2.2276 -0.4622 0.9360 C.2 1 noname -0.0144 11 O1 4.1020 4.2903 -1.3456 O.2 1 noname -0.2752 12 C8 1.8183 4.4397 -0.8150 C.3 1 noname 0.0099 13 C9 -2.5773 0.9364 0.7882 C.2 1 noname -0.0161 14 C10 -3.2353 -1.4202 1.3467 C.2 1 noname 0.0299 15 N3 -4.5267 -1.0001 1.5953 N.2 1 noname -0.2242 16 C11 -2.9094 -2.8165 1.5007 C.2 1 noname 0.0003 17 C12 -5.5507 -1.8116 1.9848 C.2 1 noname 0.0601 18 C13 -3.9498 -3.6616 1.8999 C.2 1 noname 0.0138 19 N4 -5.1904 -3.1248 2.1164 N.2 1 noname -0.2374 20 C14 -6.9039 -1.3251 2.2376 C.3 1 noname 0.0605 21 C15 -7.7182 -1.3874 0.9439 C.3 1 noname 0.0252 22 C16 -9.0714 -0.9009 1.1966 C.2 1 noname -0.0574 23 C17 -10.0007 -0.8632 0.1636 C.2 1 noname -0.0637 24 C18 -9.4304 -0.4756 2.4703 C.2 1 noname -0.0637 25 C19 -11.2889 -0.4000 0.4043 C.2 1 noname -0.0632 26 C20 -10.7187 -0.0124 2.7110 C.2 1 noname -0.0632 27 C21 -11.6480 0.0253 1.6780 C.2 1 noname -0.0681 28 H1 3.9360 1.8503 -0.9419 H 1 noname 0.1394 29 H2 -0.5561 -1.9314 0.7625 H 1 noname 0.0645 30 H3 -1.8885 2.9747 0.2846 H 1 noname 0.0646 31 H4 1.6236 4.5570 0.2510 H 1 noname 0.0324 32 H5 1.9118 5.4223 -1.2775 H 1 noname 0.0324 33 H6 0.9935 3.8975 -1.2775 H 1 noname 0.0324 34 H7 -3.5997 1.2611 0.9819 H 1 noname 0.0630 35 H8 -1.9122 -3.2187 1.3218 H 1 noname 0.0661 36 H9 -3.7949 -4.7312 2.0412 H 1 noname 0.0840 37 H10 -7.3489 -2.0289 2.9410 H 1 noname 0.0352 38 H11 -6.7988 -0.2750 2.5103 H 1 noname 0.0352 39 H12 -7.2732 -0.6836 0.2405 H 1 noname 0.0320 40 H13 -7.8232 -2.4375 0.6712 H 1 noname 0.0320 41 H14 -9.7191 -1.1967 -0.8352 H 1 noname 0.0625 42 H15 -8.7017 -0.5052 3.2804 H 1 noname 0.0625 43 H16 -12.0177 -0.3704 -0.4058 H 1 noname 0.0622 44 H17 -11.0002 0.3211 3.7098 H 1 noname 0.0622 45 H18 -12.6582 0.3885 1.8667 H 1 noname 0.0622 @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 2 21 17 20 1 22 18 19 1 23 20 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 5 28 1 32 7 29 1 33 9 30 1 34 12 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 16 35 1 39 18 36 1 40 20 37 1 41 20 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 27 45 1 @SUBSTRUCTURE 1 noname 1