@MOLECULE 71587752 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 1.9410 3.6142 0.2578 O.3 1 noname -0.2870 2 C1 -0.5556 -1.5157 -0.4774 C.3 1 noname 0.0162 3 C2 -1.1187 -2.0467 0.9328 C.3 1 noname -0.0350 4 C3 -1.8286 -3.4789 0.9364 C.3 1 noname -0.0499 5 C4 0.1083 -0.1585 -0.2472 C.2 1 noname -0.0662 6 C5 -1.7203 -1.4319 -1.5350 C.3 1 noname -0.0556 7 C6 0.5693 -2.3929 -1.1887 C.3 1 noname -0.0556 8 C7 -2.1319 -1.0373 1.6085 C.3 1 noname -0.0617 9 C8 -0.9524 -4.6803 0.4274 C.3 1 noname -0.0533 10 C9 -1.5339 -6.0924 0.2457 C.3 1 noname -0.0561 11 C10 1.4807 -0.0274 0.1220 C.2 1 noname -0.0517 12 C11 -0.6233 1.0593 -0.3676 C.2 1 noname -0.0517 13 C12 -0.4551 -7.0313 -0.3794 C.3 1 noname -0.0654 14 C13 2.1044 1.2274 0.2550 C.2 1 noname -0.0330 15 C14 -0.0215 2.3204 -0.1936 C.2 1 noname -0.0330 16 C15 1.3504 2.4012 0.1048 C.2 1 noname -0.0079 17 H1 -0.2740 -2.1024 1.6382 H 1 noname 0.0309 18 H2 -2.6913 -3.4023 0.2689 H 1 noname 0.0269 19 H3 -2.2324 -3.7052 1.9665 H 1 noname 0.0269 20 H4 1.1528 -1.7894 -1.8752 H 1 noname 0.0239 21 H5 0.2176 -3.1970 -1.8429 H 1 noname 0.0239 22 H6 1.2792 -2.7678 -0.4543 H 1 noname 0.0239 23 H7 -1.3617 -1.0178 -2.4765 H 1 noname 0.0239 24 H8 -2.5552 -0.8032 -1.2171 H 1 noname 0.0239 25 H9 -2.1437 -2.4126 -1.7427 H 1 noname 0.0239 26 H10 -2.4690 -1.3890 2.5876 H 1 noname 0.0233 27 H11 -3.0140 -0.9046 0.9841 H 1 noname 0.0233 28 H12 -1.6929 -0.0567 1.7862 H 1 noname 0.0233 29 H13 -0.6013 -4.5157 -0.5725 H 1 noname 0.0266 30 H14 -0.0706 -4.7686 1.0620 H 1 noname 0.0266 31 H15 -2.4011 -6.0462 -0.4130 H 1 noname 0.0264 32 H16 -1.8726 -6.4714 1.2099 H 1 noname 0.0264 33 H17 2.0695 -0.8516 0.2857 H 1 noname 0.0626 34 H18 -1.6275 1.0624 -0.5670 H 1 noname 0.0626 35 H19 -0.8722 -8.0303 -0.5060 H 1 noname 0.0230 36 H20 -0.1504 -6.6391 -1.3497 H 1 noname 0.0230 37 H21 0.4108 -7.0801 0.2809 H 1 noname 0.0230 38 H22 3.1133 1.2771 0.4689 H 1 noname 0.0650 39 H23 -0.5929 3.1690 -0.2895 H 1 noname 0.0650 40 H24 1.2762 4.3209 0.1200 H 1 noname 0.2181 @BOND 1 1 16 1 2 1 40 1 3 2 3 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 4 1 8 3 8 1 9 3 17 1 10 4 9 1 11 4 18 1 12 4 19 1 13 5 11 2 14 5 12 1 15 6 23 1 16 6 24 1 17 6 25 1 18 7 20 1 19 7 21 1 20 7 22 1 21 8 26 1 22 8 27 1 23 8 28 1 24 9 10 1 25 9 29 1 26 9 30 1 27 10 13 1 28 10 31 1 29 10 32 1 30 11 14 1 31 11 33 1 32 12 15 2 33 12 34 1 34 13 35 1 35 13 36 1 36 13 37 1 37 14 16 2 38 14 38 1 39 15 16 1 40 15 39 1 @SUBSTRUCTURE 1 noname 1