@MOLECULE 86278232 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 0.2379 -2.0762 0.4530 O.2 1 noname -0.2962 2 O2 2.1587 -3.6442 2.9339 O.3 1 noname -0.2138 3 O3 4.3571 -3.5104 2.4630 O.2 1 noname -0.2494 4 O4 5.1785 -0.4840 -2.9564 O.3 1 noname -0.2189 5 O5 6.2728 -1.5056 -1.2738 O.2 1 noname -0.2559 6 N1 2.2214 -1.3346 1.1938 N.3 1 noname -0.0694 7 N2 -0.6540 4.0340 -0.3712 N.3 1 noname -0.1529 8 C1 2.9013 -2.5341 0.8988 C.3 1 noname 0.1007 9 C2 4.2193 -2.2126 0.1914 C.3 1 noname -0.0184 10 C3 3.9299 -1.4577 -1.1076 C.3 1 noname 0.0355 11 C4 1.0009 -1.1141 0.6864 C.2 1 noname 0.0074 12 C5 3.1774 -3.2545 2.1384 C.2 1 noname 0.1440 13 C6 0.5834 0.1846 0.4196 C.2 1 noname -0.0459 14 C7 5.1876 -1.1509 -1.7826 C.2 1 noname 0.1348 15 C8 1.4319 1.2546 0.6791 C.2 1 noname -0.0202 16 C9 -0.6826 0.4134 -0.1067 C.2 1 noname -0.0202 17 C10 1.0145 2.5533 0.4123 C.2 1 noname -0.0554 18 C11 -1.1000 1.7121 -0.3735 C.2 1 noname -0.0554 19 C12 -0.2515 2.7820 -0.1140 C.2 1 noname -0.0186 20 H1 2.2818 -3.1526 0.2494 H 1 noname 0.0578 21 H2 4.7449 -3.1399 -0.0366 H 1 noname 0.0293 22 H3 4.8387 -1.5940 0.8408 H 1 noname 0.0293 23 H4 3.3105 -2.0762 -1.7570 H 1 noname 0.0373 24 H5 3.4043 -0.5304 -0.8796 H 1 noname 0.0373 25 H6 2.6371 -0.6691 1.7640 H 1 noname 0.1322 26 H7 2.3610 1.0867 1.0654 H 1 noname 0.0631 27 H8 -1.3052 -0.3717 -0.2972 H 1 noname 0.0631 28 H9 1.6371 3.3384 0.6028 H 1 noname 0.0639 29 H10 -2.0291 1.8800 -0.7597 H 1 noname 0.0639 30 H11 0.0521 4.6557 -0.1347 H 1 noname 0.1242 31 H12 -1.4474 4.2322 0.1505 H 1 noname 0.1242 32 H13 2.2920 -3.7133 3.9023 H 1 noname 0.2213 33 H14 5.8868 -0.6418 -3.6151 H 1 noname 0.2213 @BOND 1 1 11 2 2 2 12 1 3 2 32 1 4 3 12 2 5 4 14 1 6 4 33 1 7 5 14 2 8 8 6 1 9 6 11 1 10 6 25 1 11 7 19 1 12 7 30 1 13 7 31 1 14 8 9 1 15 8 12 1 16 8 20 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 14 1 21 10 23 1 22 10 24 1 23 11 13 1 24 13 15 2 25 13 16 1 26 15 17 1 27 15 26 1 28 16 18 2 29 16 27 1 30 17 19 2 31 17 28 1 32 18 19 1 33 18 29 1 @SUBSTRUCTURE 1 noname 1