@MOLECULE 91800178 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8999 -1.8171 -0.1815 S 1 noname -0.0789 2 O1 -1.1405 -2.1551 2.8394 O.2 1 noname -0.2734 3 O2 0.1318 -2.8336 0.5243 O.2 1 noname -0.1920 4 O3 -2.2293 -2.5776 -0.6567 O.2 1 noname -0.1920 5 O4 3.3799 1.0803 -4.3662 O.3 1 noname -0.3915 6 N1 -2.4003 0.0615 4.1352 N.3 1 noname -0.1936 7 N2 -2.6898 -0.2688 2.8244 N.3 1 noname -0.0523 8 N3 -1.4145 -0.6104 0.9769 N.3 1 noname 0.1330 9 C1 -2.9464 2.0093 6.6125 C.3 1 noname -0.0520 10 C2 -2.9403 0.5939 7.2230 C.3 1 noname -0.0520 11 C3 -1.9621 2.1802 5.4354 C.3 1 noname -0.0390 12 C4 -3.6058 -0.5337 6.3755 C.3 1 noname -0.0390 13 C5 -2.5137 1.5373 4.1329 C.3 1 noname 0.0136 14 C6 -3.5422 -0.5703 4.8338 C.3 1 noname 0.0136 15 C7 -1.6678 -1.1614 2.2943 C.2 1 noname 0.0385 16 C8 -0.0718 -0.9677 -1.4964 C.2 1 noname 0.0211 17 C9 0.6279 0.2554 -1.2235 C.2 1 noname 0.0179 18 C10 -0.0946 -1.5555 -2.7987 C.2 1 noname 0.0179 19 C11 1.2936 0.3178 -3.5942 C.2 1 noname -0.0113 20 C12 1.3229 0.9149 -2.2861 C.2 1 noname -0.0237 21 C13 0.5959 -0.9078 -3.8677 C.2 1 noname -0.0237 22 C14 1.9997 0.9825 -4.6855 C.3 1 noname 0.0683 23 H1 -3.3975 0.6229 8.2121 H 1 noname 0.0267 24 H2 -1.8884 0.3167 7.2927 H 1 noname 0.0267 25 H3 -3.9548 2.2580 6.2820 H 1 noname 0.0267 26 H4 -2.6043 2.6830 7.3981 H 1 noname 0.0267 27 H5 -4.6372 -0.6714 6.7000 H 1 noname 0.0280 28 H6 -3.0825 -1.4291 6.7108 H 1 noname 0.0280 29 H7 -1.7778 3.2413 5.2670 H 1 noname 0.0280 30 H8 -1.0269 1.7032 5.7287 H 1 noname 0.0280 31 H9 -4.4764 -0.1879 4.4225 H 1 noname 0.0445 32 H10 -3.5428 -1.6257 4.5617 H 1 noname 0.0445 33 H11 -3.5578 1.8213 4.0014 H 1 noname 0.0445 34 H12 -1.9176 1.8956 3.2936 H 1 noname 0.0445 35 H13 -3.4615 0.0479 2.3294 H 1 noname 0.1521 36 H14 -1.5193 0.3293 0.7603 H 1 noname 0.1550 37 H15 0.6296 0.6499 -0.2829 H 1 noname 0.0639 38 H16 -0.5981 -2.4273 -2.9627 H 1 noname 0.0639 39 H17 1.8264 1.7863 -2.1201 H 1 noname 0.0626 40 H18 0.5938 -1.3072 -4.8063 H 1 noname 0.0626 41 H19 1.5884 1.9816 -4.8292 H 1 noname 0.0614 42 H20 1.8789 0.4046 -5.6018 H 1 noname 0.0614 43 H21 3.8539 1.5265 -5.0987 H 1 noname 0.2105 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 16 1 5 2 15 2 6 5 22 1 7 5 43 1 8 6 7 1 9 6 13 1 10 6 14 1 11 7 15 1 12 7 35 1 13 8 15 1 14 8 36 1 15 9 10 1 16 9 11 1 17 9 25 1 18 9 26 1 19 10 12 1 20 10 23 1 21 10 24 1 22 11 13 1 23 11 29 1 24 11 30 1 25 12 14 1 26 12 27 1 27 12 28 1 28 13 33 1 29 13 34 1 30 14 31 1 31 14 32 1 32 16 17 2 33 16 18 1 34 17 20 1 35 17 37 1 36 18 21 2 37 18 38 1 38 19 20 2 39 19 21 1 40 19 22 1 41 20 39 1 42 21 40 1 43 22 41 1 44 22 42 1 @SUBSTRUCTURE 1 noname 1