@MOLECULE 66870917 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 0.0449 2.3363 -0.3433 S.2 1 noname 0.1241 2 O1 0.5481 3.7951 0.1251 O.2 1 noname -0.3102 3 O2 -5.5570 -3.3165 10.3027 O.3 1 noname -0.2181 4 O3 -5.8583 -1.1787 10.9443 O.2 1 noname -0.2582 5 N1 -3.8013 -1.9455 6.7845 N.2 1 noname -0.2222 6 C1 -2.7748 3.1938 0.6864 C.3 1 noname -0.0091 7 C2 -2.4864 3.4242 -0.8304 C.3 1 noname -0.0367 8 C3 -2.0615 2.1261 1.4395 C.2 1 noname -0.0077 9 C4 -1.3440 2.6439 -1.5285 C.3 1 noname 0.0116 10 C5 -2.6461 4.5206 1.4373 C.3 1 noname -0.0558 11 C6 -4.2738 2.9405 0.8592 C.3 1 noname -0.0558 12 C7 -0.7816 1.5928 1.0578 C.2 1 noname -0.0180 13 C8 -2.7090 1.6521 2.6119 C.2 1 noname -0.0212 14 C9 -0.1854 0.4973 1.7510 C.2 1 noname -0.0150 15 C10 -2.0769 0.6151 3.3525 C.2 1 noname -0.0054 16 C11 -0.8549 0.0277 2.9118 C.2 1 noname -0.0270 17 C12 -2.6295 0.1934 4.4535 C.1 1 noname -0.0204 18 C13 -3.1308 -0.1912 5.4602 C.1 1 noname 0.0050 19 C14 -3.6741 -0.5884 6.5498 C.2 1 noname 0.0550 20 C15 -4.1318 0.3784 7.4880 C.2 1 noname 0.0087 21 C16 -4.7310 -0.1148 8.6884 C.2 1 noname 0.0180 22 C17 -4.8557 -1.5221 8.9173 C.2 1 noname 0.0204 23 C18 -4.3764 -2.4479 7.9360 C.2 1 noname 0.0533 24 C19 -5.4404 -1.9886 10.0888 C.2 1 noname 0.0901 25 H1 -3.4089 3.3032 -1.3981 H 1 noname 0.0280 26 H2 -2.2320 4.4822 -0.8933 H 1 noname 0.0280 27 H3 -1.7262 1.6913 -1.8955 H 1 noname 0.0350 28 H4 -0.9986 3.2109 -2.3929 H 1 noname 0.0350 29 H5 -2.8476 4.3597 2.4964 H 1 noname 0.0239 30 H6 -3.3634 5.2364 1.0357 H 1 noname 0.0239 31 H7 -4.4954 2.7771 1.9138 H 1 noname 0.0239 32 H8 -4.8321 3.8052 0.5004 H 1 noname 0.0239 33 H9 -4.5617 2.0589 0.2865 H 1 noname 0.0239 34 H10 -1.6358 4.9109 1.3148 H 1 noname 0.0239 35 H11 -3.6011 2.0438 2.9137 H 1 noname 0.0639 36 H12 0.6827 0.0706 1.4272 H 1 noname 0.0630 37 H13 -0.4531 -0.7459 3.4414 H 1 noname 0.0635 38 H14 -4.0365 1.3786 7.3119 H 1 noname 0.0652 39 H15 -5.0732 0.5428 9.3890 H 1 noname 0.0632 40 H16 -4.4574 -3.4540 8.0834 H 1 noname 0.0848 41 H17 -5.5396 -3.6689 11.2170 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 9 1 3 1 12 1 4 3 24 1 5 3 41 1 6 4 24 2 7 5 19 2 8 5 23 1 9 6 7 1 10 6 8 1 11 6 10 1 12 6 11 1 13 7 9 1 14 7 25 1 15 7 26 1 16 8 12 2 17 8 13 1 18 9 27 1 19 9 28 1 20 10 29 1 21 10 30 1 22 10 34 1 23 11 31 1 24 11 32 1 25 11 33 1 26 12 14 1 27 13 15 2 28 13 35 1 29 14 16 2 30 14 36 1 31 15 16 1 32 15 17 1 33 16 37 1 34 17 18 3 35 18 19 1 36 19 20 1 37 20 21 2 38 20 38 1 39 21 22 1 40 21 39 1 41 22 23 2 42 22 24 1 43 23 40 1 @SUBSTRUCTURE 1 noname 1