@MOLECULE 119026218 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 1.1316 1.6898 0.9402 O.3 1 noname -0.2728 2 O2 5.1947 -1.5067 1.1450 O.3 1 noname -0.2837 3 O3 -3.4265 0.8305 -0.3219 O.3 1 noname -0.2856 4 O4 4.3348 -2.2942 -3.4554 O.3 1 noname -0.2853 5 C1 2.6841 -0.2597 1.5609 C.3 1 noname 0.0311 6 C2 1.3912 -0.9884 2.0026 C.3 1 noname 0.0275 7 C3 2.4303 1.2659 1.4471 C.3 1 noname 0.0607 8 C4 0.1735 -0.5817 1.2551 C.2 1 noname -0.0388 9 C5 3.1302 -0.8095 0.2054 C.2 1 noname -0.0382 10 C6 0.0930 0.7724 0.7917 C.2 1 noname 0.0047 11 C7 -0.9298 -1.4833 1.1571 C.2 1 noname -0.0455 12 C8 4.3772 -1.4094 0.0750 C.2 1 noname 0.0062 13 C9 2.2885 -0.7093 -0.8962 C.2 1 noname -0.0431 14 C10 -1.1333 1.2632 0.2375 C.2 1 noname -0.0050 15 C11 -2.1485 -0.9738 0.6202 C.2 1 noname -0.0449 16 C12 -2.2529 0.3810 0.1711 C.2 1 noname -0.0007 17 C13 4.7827 -1.9091 -1.1571 C.2 1 noname -0.0059 18 C14 2.6939 -1.2089 -2.1283 C.2 1 noname -0.0449 19 C15 3.9410 -1.8089 -2.2588 C.2 1 noname 0.0007 20 H1 3.5127 -0.4815 2.2471 H 1 noname 0.0380 21 H2 1.2320 -0.8313 3.0694 H 1 noname 0.0324 22 H3 1.5116 -2.0703 1.9467 H 1 noname 0.0324 23 H4 2.6154 1.7380 2.4120 H 1 noname 0.0578 24 H5 3.2037 1.6957 0.8105 H 1 noname 0.0578 25 H6 -0.8491 -2.4541 1.4594 H 1 noname 0.0627 26 H7 1.3734 -0.2690 -0.8005 H 1 noname 0.0627 27 H8 -1.2047 2.2223 -0.1023 H 1 noname 0.0677 28 H9 -2.9613 -1.5866 0.5549 H 1 noname 0.0650 29 H10 5.6978 -2.3493 -1.2528 H 1 noname 0.0677 30 H11 2.0763 -1.1354 -2.9368 H 1 noname 0.0650 31 H12 6.0267 -1.9522 0.8810 H 1 noname 0.2182 32 H13 -3.3325 1.7704 -0.5831 H 1 noname 0.2181 33 H14 5.2316 -2.6803 -3.3722 H 1 noname 0.2181 @BOND 1 1 7 1 2 1 10 1 3 2 12 1 4 2 31 1 5 3 16 1 6 3 32 1 7 4 19 1 8 4 33 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 20 1 13 6 8 1 14 6 21 1 15 6 22 1 16 7 23 1 17 7 24 1 18 8 10 2 19 8 11 1 20 9 12 2 21 9 13 1 22 10 14 1 23 11 15 2 24 11 25 1 25 12 17 1 26 13 18 2 27 13 26 1 28 14 16 2 29 14 27 1 30 15 16 1 31 15 28 1 32 17 19 2 33 17 29 1 34 18 19 1 35 18 30 1 @SUBSTRUCTURE 1 noname 1