@MOLECULE 117587579 52 53 1 SMALL USER_CHARGES @ATOM 1 S1 5.0902 5.8639 0.2715 S.3 1 noname -0.1351 2 S2 -0.5537 2.6008 -0.8761 S.3 1 noname -0.0191 3 O1 2.3230 3.4556 -2.4927 O.2 1 noname -0.2823 4 O2 8.2435 4.8749 -3.3761 O.3 1 noname -0.2047 5 O3 4.4078 3.8657 -4.5818 O.3 1 noname -0.2141 6 O4 6.0022 2.5221 -3.8279 O.2 1 noname -0.2528 7 O5 0.8474 4.1162 1.9632 O.2 1 noname -0.2924 8 O6 9.7154 5.4892 -4.9316 O.2 1 noname -0.2550 9 O7 -2.1912 1.6250 -2.5142 O.2 1 noname -0.2800 10 N1 4.1917 4.8001 -1.9578 N.3 1 noname 0.0612 11 N2 2.0676 4.9434 0.2883 N.3 1 noname -0.0671 12 N3 -2.0985 3.9169 -2.8686 N.3 1 noname -0.0552 13 C1 3.9252 5.9366 -1.1440 C.3 1 noname 0.0924 14 C2 2.4575 5.4335 -1.0019 C.3 1 noname 0.1141 15 C3 2.9102 4.4141 -1.9380 C.2 1 noname 0.0862 16 C4 5.3539 4.2849 -2.4310 C.2 1 noname 0.0381 17 C5 6.5142 4.5942 -1.7691 C.2 1 noname 0.0250 18 C6 6.6547 5.3946 -0.5580 C.3 1 noname 0.0204 19 C7 7.8280 4.1978 -2.1823 C.3 1 noname 0.0803 20 C8 5.2736 3.5157 -3.5989 C.2 1 noname 0.1021 21 C9 0.9073 4.4080 0.7465 C.2 1 noname 0.0463 22 C10 -0.3338 4.1935 -0.0294 C.3 1 noname 0.0761 23 C11 9.3586 4.6149 -4.1171 C.2 1 noname 0.1396 24 C12 -1.7279 2.7498 -2.1877 C.2 1 noname 0.0500 25 C13 -3.0045 3.8947 -3.9836 C.3 1 noname 0.0037 26 C14 -1.6295 5.2567 -2.6308 C.3 1 noname 0.0037 27 C15 10.1345 3.3694 -4.1083 C.3 1 noname 0.0220 28 C16 -2.3317 3.6517 -5.3481 C.3 1 noname -0.0519 29 C17 -0.2165 5.4881 -3.1797 C.3 1 noname -0.0519 30 H1 4.0706 6.8619 -1.7356 H 1 noname 0.0615 31 H2 1.8062 6.2012 -1.4178 H 1 noname 0.0592 32 H3 7.2314 6.2924 -0.7806 H 1 noname 0.0429 33 H4 7.3157 4.8771 0.1373 H 1 noname 0.0429 34 H5 2.7475 5.0105 0.9293 H 1 noname 0.1319 35 H6 7.8466 3.1209 -2.3502 H 1 noname 0.0622 36 H7 8.5621 4.4780 -1.4269 H 1 noname 0.0622 37 H8 -1.1978 4.3898 0.6055 H 1 noname 0.0481 38 H9 -0.3386 4.9113 -0.8497 H 1 noname 0.0481 39 H10 4.4559 3.4122 -5.4546 H 1 noname 0.2217 40 H11 -3.7692 3.1363 -3.8153 H 1 noname 0.0433 41 H12 -3.4437 4.8882 -4.0730 H 1 noname 0.0433 42 H13 -2.3175 5.9687 -3.0867 H 1 noname 0.0433 43 H14 -1.5415 5.4061 -1.5547 H 1 noname 0.0433 44 H15 9.4949 2.5407 -4.4121 H 1 noname 0.0336 45 H16 10.5148 3.1854 -3.1035 H 1 noname 0.0336 46 H17 10.9701 3.4570 -4.8027 H 1 noname 0.0336 47 H18 -3.0894 3.6507 -6.1317 H 1 noname 0.0243 48 H19 -1.8212 2.6888 -5.3351 H 1 noname 0.0243 49 H20 -1.6087 4.4437 -5.5428 H 1 noname 0.0243 50 H21 0.0896 6.5139 -2.9742 H 1 noname 0.0243 51 H22 -0.2122 5.3163 -4.2561 H 1 noname 0.0243 52 H23 0.4775 4.7987 -2.6989 H 1 noname 0.0243 @BOND 1 1 13 1 2 1 18 1 3 2 22 1 4 2 24 1 5 3 15 2 6 4 19 1 7 4 23 1 8 5 20 1 9 5 39 1 10 6 20 2 11 7 21 2 12 8 23 2 13 9 24 2 14 10 13 1 15 10 15 1 16 10 16 1 17 14 11 1 18 11 21 1 19 11 34 1 20 12 24 1 21 12 25 1 22 12 26 1 23 13 14 1 24 13 30 1 25 14 15 1 26 14 31 1 27 16 17 2 28 16 20 1 29 17 18 1 30 17 19 1 31 18 32 1 32 18 33 1 33 19 35 1 34 19 36 1 35 21 22 1 36 22 37 1 37 22 38 1 38 23 27 1 39 25 28 1 40 25 40 1 41 25 41 1 42 26 29 1 43 26 42 1 44 26 43 1 45 27 44 1 46 27 45 1 47 27 46 1 48 28 47 1 49 28 48 1 50 28 49 1 51 29 50 1 52 29 51 1 53 29 52 1 @SUBSTRUCTURE 1 noname 1