@MOLECULE 90478528 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7238 2.7033 -3.7209 O.3 1 noname 0.0000 2 O2 -2.9675 2.1922 -5.7815 O.3 1 noname 0.0000 3 O3 -7.2907 4.3704 -0.4950 O.3 1 noname 0.0000 4 N1 0.1896 2.7070 -0.2271 N.3 1 noname 0.0000 5 C1 -1.1245 2.0303 -0.3746 C.3 1 noname 0.0000 6 C2 1.2333 2.2113 -1.1717 C.3 1 noname 0.0000 7 C3 -1.6301 2.2536 -1.7670 C.2 1 noname 0.0000 8 C4 -2.0602 2.4998 0.7787 C.3 1 noname 0.0000 9 C5 0.7719 2.1348 -2.6522 C.3 1 noname 0.0000 10 C6 -0.6912 2.1325 -2.8490 C.2 1 noname 0.0000 11 C7 0.0181 4.1482 -0.4029 C.3 1 noname 0.0000 12 C8 0.6915 2.5101 1.1319 C.3 1 noname 0.0000 13 C9 -3.0014 2.5696 -2.0601 C.2 1 noname 0.0000 14 C10 -3.4209 2.9646 0.3785 C.2 1 noname 0.0000 15 C11 -3.8853 2.9816 -0.9963 C.2 1 noname 0.0000 16 C12 -1.1644 2.1052 -4.1866 C.2 1 noname 0.0000 17 C13 -3.4176 2.5127 -3.4379 C.2 1 noname 0.0000 18 C14 -2.5298 2.2678 -4.5066 C.2 1 noname 0.0000 19 C15 -4.2749 3.4172 1.4430 C.2 1 noname 0.0000 20 C16 -5.2099 3.4833 -1.2856 C.2 1 noname 0.0000 21 C17 -5.5765 3.8691 1.0985 C.2 1 noname 0.0000 22 C18 -6.0474 3.9156 -0.2311 C.2 1 noname 0.0000 23 C19 -3.3115 0.8483 -6.0849 C.3 1 noname 0.0000 24 H1 -0.9932 0.9508 -0.2301 H 1 noname 0.0000 25 H2 1.5798 1.2299 -0.8479 H 1 noname 0.0000 26 H3 2.1190 2.8424 -1.0989 H 1 noname 0.0000 27 H4 -2.1509 1.7052 1.5193 H 1 noname 0.0000 28 H5 -1.6085 3.3384 1.3086 H 1 noname 0.0000 29 H6 1.2031 1.2507 -3.1219 H 1 noname 0.0000 30 H7 1.1506 2.9866 -3.2171 H 1 noname 0.0000 31 H8 0.9824 4.6447 -0.2947 H 1 noname 0.0000 32 H9 -0.6721 4.5266 0.3511 H 1 noname 0.0000 33 H10 -0.3839 4.3477 -1.3962 H 1 noname 0.0000 34 H11 1.6557 3.0071 1.2386 H 1 noname 0.0000 35 H12 -0.0160 2.9327 1.8453 H 1 noname 0.0000 36 H13 0.8091 1.4438 1.3249 H 1 noname 0.0000 37 H14 -0.4950 1.9631 -4.9430 H 1 noname 0.0000 38 H15 -3.9569 3.4138 2.4122 H 1 noname 0.0000 39 H16 -5.5403 3.5256 -2.2497 H 1 noname 0.0000 40 H17 -6.1995 4.1741 1.8463 H 1 noname 0.0000 41 H18 -4.8612 2.6375 -4.6890 H 1 noname 0.0000 42 H19 -3.6648 0.7873 -7.1142 H 1 noname 0.0000 43 H20 -4.0992 0.5136 -5.4099 H 1 noname 0.0000 44 H21 -2.4345 0.2125 -5.9635 H 1 noname 0.0000 45 H22 -7.4535 4.3347 -1.4608 H 1 noname 0.0000 @BOND 1 1 17 1 2 1 41 1 3 2 18 1 4 2 23 1 5 3 22 1 6 3 45 1 7 4 5 1 8 4 6 1 9 4 11 1 10 4 12 1 11 5 7 1 12 5 8 1 13 5 24 1 14 6 9 1 15 6 25 1 16 6 26 1 17 7 10 1 18 7 13 2 19 8 14 1 20 8 27 1 21 8 28 1 22 9 10 1 23 9 29 1 24 9 30 1 25 10 16 2 26 11 31 1 27 11 32 1 28 11 33 1 29 12 34 1 30 12 35 1 31 12 36 1 32 13 15 1 33 13 17 1 34 14 15 2 35 14 19 1 36 15 20 1 37 16 18 1 38 16 37 1 39 17 18 2 40 19 21 2 41 19 38 1 42 20 22 2 43 20 39 1 44 21 22 1 45 21 40 1 46 23 42 1 47 23 43 1 48 23 44 1 @SUBSTRUCTURE 1 noname 1