@MOLECULE 91667963 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.9631 2.4216 -2.9635 O.3 1 noname -0.1956 2 O2 3.7638 -1.1365 -2.6996 O.2 1 noname -0.2870 3 O3 1.9852 -1.7164 -0.9172 O.3 1 noname -0.2792 4 O4 5.3793 3.1229 -4.3688 O.2 1 noname -0.2923 5 O5 -2.4897 -0.9884 -2.5680 O.3 1 noname -0.2761 6 O6 3.7286 -0.0519 -5.8449 O.2 1 noname -0.2942 7 O7 -1.7519 2.8810 -3.1753 O.2 1 noname -0.2928 8 C1 2.7201 1.0248 -2.1405 C.3 1 noname 0.1042 9 C2 1.4115 0.3640 -2.0318 C.2 1 noname 0.0107 10 C3 2.2709 2.1194 -3.0209 C.2 1 noname 0.0230 11 C4 3.7517 0.1014 -2.8726 C.2 1 noname 0.1578 12 C5 4.7552 0.7998 -3.8211 C.3 1 noname 0.1396 13 C6 0.4501 1.2159 -2.6100 C.2 1 noname 0.0531 14 C7 3.3238 1.5727 -0.8187 C.3 1 noname -0.0421 15 C8 1.0744 -0.9409 -1.5430 C.2 1 noname 0.0330 16 C9 3.0762 2.7072 -3.9342 C.2 1 noname 0.0730 17 C10 4.4760 2.3113 -4.0722 C.2 1 noname 0.1169 18 C11 -0.8972 0.7962 -2.7816 C.2 1 noname 0.0240 19 C12 -0.2647 -1.3829 -1.7471 C.2 1 noname 0.0015 20 C13 -1.2354 -0.5308 -2.3688 C.2 1 noname 0.0446 21 C14 4.7754 0.0478 -5.1691 C.2 1 noname 0.1434 22 C15 -1.8514 1.6447 -3.3308 C.2 1 noname 0.1142 23 C16 -0.6537 -2.7228 -1.3169 C.3 1 noname 0.0198 24 C17 6.0172 -0.5470 -5.6547 C.3 1 noname -0.0045 25 C18 -2.9699 1.0920 -4.0891 C.3 1 noname -0.0008 26 H1 4.2880 2.0373 -1.0248 H 1 noname 0.0248 27 H2 3.4590 0.7525 -0.1136 H 1 noname 0.0248 28 H3 2.6481 2.3128 -0.3900 H 1 noname 0.0248 29 H4 2.7113 3.4177 -4.5191 H 1 noname 0.0685 30 H5 -1.4559 -2.6500 -0.5825 H 1 noname 0.0281 31 H6 -1.0000 -3.2946 -2.1778 H 1 noname 0.0281 32 H7 0.2044 -3.2241 -0.8691 H 1 noname 0.0281 33 H8 2.6343 -1.1478 -0.4527 H 1 noname 0.2182 34 H9 6.3717 -1.2856 -4.9358 H 1 noname 0.0310 35 H10 5.8371 -1.0313 -6.6145 H 1 noname 0.0310 36 H11 6.7698 0.2320 -5.7764 H 1 noname 0.0310 37 H12 -2.5595 -1.9067 -2.2330 H 1 noname 0.2182 38 H13 -3.9078 1.3736 -3.6105 H 1 noname 0.0313 39 H14 -2.9487 1.4844 -5.1058 H 1 noname 0.0313 40 H15 -2.8881 0.0055 -4.1173 H 1 noname 0.0313 41 H16 5.7167 0.6843 -3.3287 H 1 noname 0.0550 @BOND 1 1 10 1 2 1 13 1 3 2 11 2 4 3 15 1 5 3 33 1 6 4 17 2 7 5 20 1 8 5 37 1 9 6 21 2 10 7 22 2 11 8 9 1 12 8 10 1 13 8 11 1 14 8 14 1 15 9 13 1 16 9 15 2 17 10 16 2 18 11 12 1 19 12 17 1 20 12 21 1 21 12 41 1 22 13 18 2 23 14 26 1 24 14 27 1 25 14 28 1 26 15 19 1 27 16 17 1 28 16 29 1 29 18 20 1 30 18 22 1 31 19 20 2 32 19 23 1 33 21 24 1 34 22 25 1 35 23 30 1 36 23 31 1 37 23 32 1 38 24 34 1 39 24 35 1 40 24 36 1 41 25 38 1 42 25 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1