@MOLECULE 87250353 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 1.1632 -0.3129 -4.2906 S.3 1 noname -0.0111 2 O1 3.4304 6.1735 -4.1090 O.3 1 noname -0.2742 3 O2 1.1941 -1.7272 -0.8210 O.2 1 noname -0.2838 4 O3 1.1994 -2.9815 -5.1048 O.2 1 noname -0.2742 5 N1 2.3629 9.5474 -3.7819 N.3 1 noname -0.1001 6 N2 2.1822 -2.2324 -2.9701 N.3 1 noname 0.0878 7 N3 1.8678 11.7647 -3.5806 N.2 1 noname -0.2672 8 C1 1.3274 0.0754 -2.5102 C.3 1 noname 0.0916 9 C2 2.5645 0.9365 -2.1441 C.3 1 noname -0.0070 10 C3 2.7924 2.2778 -2.7622 C.2 1 noname -0.0650 11 C4 1.5327 -1.3552 -1.9653 C.2 1 noname 0.0909 12 C5 4.0386 2.9298 -2.4592 C.2 1 noname -0.0470 13 C6 1.7849 2.8954 -3.5735 C.2 1 noname -0.0470 14 C7 2.8038 8.3277 -4.3285 C.3 1 noname 0.0282 15 C8 2.7726 7.1815 -3.3304 C.3 1 noname 0.0665 16 C9 3.2082 4.8988 -3.6622 C.2 1 noname 0.0000 17 C10 4.2574 4.2644 -2.9087 C.2 1 noname -0.0291 18 C11 1.9992 4.2277 -4.0414 C.2 1 noname -0.0291 19 C12 1.4871 -2.1043 -4.2621 C.2 1 noname 0.0849 20 C13 2.4458 10.7792 -4.3481 C.2 1 noname 0.0238 21 C14 1.0818 9.3743 -3.2188 C.3 1 noname -0.0069 22 C15 3.0740 11.1053 -5.5976 C.2 1 noname -0.0355 23 C16 3.0554 12.4864 -5.9648 C.2 1 noname -0.0461 24 C17 1.8381 13.0964 -3.9161 C.2 1 noname -0.0084 25 C18 2.4482 13.4781 -5.1406 C.2 1 noname -0.0606 26 H1 0.4027 0.5117 -2.1292 H 1 noname 0.0521 27 H2 2.6424 1.0182 -1.0599 H 1 noname 0.0332 28 H3 3.4544 0.3718 -2.4220 H 1 noname 0.0332 29 H4 2.1898 8.0738 -5.1926 H 1 noname 0.0459 30 H5 3.8030 8.4458 -4.7477 H 1 noname 0.0459 31 H6 4.7591 2.4413 -1.9275 H 1 noname 0.0626 32 H7 0.9302 2.3924 -3.8123 H 1 noname 0.0626 33 H8 1.7394 6.8847 -3.1501 H 1 noname 0.0585 34 H9 3.3246 7.3679 -2.4092 H 1 noname 0.0585 35 H10 5.1286 4.7535 -2.7033 H 1 noname 0.0650 36 H11 1.3082 4.6910 -4.6316 H 1 noname 0.0650 37 H12 2.9480 -2.8035 -2.8018 H 1 noname 0.1409 38 H13 0.7404 10.3189 -2.7955 H 1 noname 0.0398 39 H14 0.3857 9.0501 -3.9923 H 1 noname 0.0398 40 H15 1.1291 8.6201 -2.4333 H 1 noname 0.0398 41 H16 3.5071 10.3945 -6.1871 H 1 noname 0.0656 42 H17 3.4896 12.7708 -6.8428 H 1 noname 0.0624 43 H18 1.3944 13.7853 -3.3087 H 1 noname 0.0839 44 H19 2.4518 14.4566 -5.4286 H 1 noname 0.0638 @BOND 1 1 8 1 2 1 19 1 3 2 15 1 4 2 16 1 5 3 11 2 6 4 19 2 7 5 14 1 8 5 20 1 9 5 21 1 10 6 11 1 11 6 19 1 12 6 37 1 13 7 20 1 14 7 24 2 15 8 9 1 16 8 11 1 17 8 26 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 12 2 22 10 13 1 23 12 17 1 24 12 31 1 25 13 18 2 26 13 32 1 27 14 15 1 28 14 29 1 29 14 30 1 30 15 33 1 31 15 34 1 32 16 17 2 33 16 18 1 34 17 35 1 35 18 36 1 36 20 22 2 37 21 38 1 38 21 39 1 39 21 40 1 40 22 23 1 41 22 41 1 42 23 25 2 43 23 42 1 44 24 25 1 45 24 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1