@MOLECULE 91865049 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.6573 -0.4121 -0.2518 O.3 1 noname -0.2701 2 O2 4.3496 -2.4296 1.2022 O.3 1 noname -0.3892 3 N1 5.0549 -2.5588 -1.5430 N.3 1 noname -0.3093 4 C1 5.0229 -3.2199 -2.8466 C.3 1 noname 0.0099 5 C2 3.6889 -2.2698 -1.1095 C.3 1 noname 0.0241 6 C3 3.7225 -1.5779 0.2547 C.3 1 noname 0.0904 7 C4 6.4524 -3.5224 -3.3003 C.3 1 noname -0.0474 8 C5 4.3472 -2.3022 -3.8674 C.3 1 noname -0.0474 9 C6 4.2355 -4.5271 -2.7362 C.3 1 noname -0.0474 10 C7 2.2929 -1.2754 0.7085 C.3 1 noname 0.0806 11 C8 0.3472 -0.0700 0.0606 C.2 1 noname 0.0092 12 C9 -0.8274 -0.9069 -0.0914 C.2 1 noname -0.0123 13 C10 -0.7875 -2.2030 -0.7493 C.2 1 noname -0.0387 14 C11 0.2237 1.2416 0.5728 C.2 1 noname -0.0277 15 C12 -2.0398 -0.3967 0.4724 C.2 1 noname -0.0416 16 C13 -1.0017 1.7061 1.0650 C.2 1 noname -0.0543 17 C14 -2.1284 0.8814 1.0426 C.2 1 noname -0.0695 18 C15 -1.8705 -3.1260 -0.6757 C.2 1 noname -0.0433 19 C16 0.3440 -2.6352 -1.5083 C.2 1 noname -0.0433 20 C17 -1.7734 -4.4229 -1.1981 C.2 1 noname -0.0563 21 C18 0.5448 -4.0026 -1.8005 C.2 1 noname -0.0563 22 C19 -0.5533 -4.8781 -1.7192 C.2 1 noname -0.0569 23 H1 5.5809 -1.6856 -1.6167 H 1 noname 0.1228 24 H2 3.1280 -3.2010 -1.0308 H 1 noname 0.0455 25 H3 3.2076 -1.6160 -1.8367 H 1 noname 0.0455 26 H4 4.2834 -0.6466 0.1761 H 1 noname 0.0638 27 H5 6.4285 -4.0153 -4.2722 H 1 noname 0.0249 28 H6 6.9338 -4.1762 -2.5730 H 1 noname 0.0249 29 H7 4.3233 -2.7951 -4.8393 H 1 noname 0.0249 30 H8 3.3288 -2.0867 -3.5442 H 1 noname 0.0249 31 H9 4.9082 -1.3709 -3.9460 H 1 noname 0.0249 32 H10 4.2116 -5.0200 -3.7081 H 1 noname 0.0249 33 H11 3.2171 -4.3117 -2.4130 H 1 noname 0.0249 34 H12 4.7169 -5.1809 -2.0090 H 1 noname 0.0249 35 H13 7.0134 -2.5911 -3.3789 H 1 noname 0.0249 36 H14 1.7320 -2.2067 0.7871 H 1 noname 0.0599 37 H15 2.3168 -0.7825 1.6804 H 1 noname 0.0599 38 H16 4.3711 -1.9864 2.0760 H 1 noname 0.2106 39 H17 1.0423 1.8564 0.5658 H 1 noname 0.0650 40 H18 -2.9003 -0.9141 0.5152 H 1 noname 0.0630 41 H19 -1.0647 2.6524 1.4644 H 1 noname 0.0623 42 H20 -3.0159 1.2060 1.4424 H 1 noname 0.0622 43 H21 -2.7717 -2.8959 -0.2516 H 1 noname 0.0629 44 H22 1.0669 -1.9863 -1.8367 H 1 noname 0.0629 45 H23 -2.6038 -5.0284 -1.1989 H 1 noname 0.0622 46 H24 1.4656 -4.3320 -2.1236 H 1 noname 0.0622 47 H25 -0.4587 -5.8398 -2.0862 H 1 noname 0.0622 @BOND 1 1 10 1 2 1 11 1 3 6 2 1 4 2 38 1 5 3 4 1 6 3 5 1 7 3 23 1 8 4 7 1 9 4 8 1 10 4 9 1 11 5 6 1 12 5 24 1 13 5 25 1 14 6 10 1 15 6 26 1 16 7 27 1 17 7 28 1 18 7 35 1 19 8 29 1 20 8 30 1 21 8 31 1 22 9 32 1 23 9 33 1 24 9 34 1 25 10 36 1 26 10 37 1 27 11 12 1 28 11 14 2 29 12 13 1 30 12 15 2 31 13 18 2 32 13 19 1 33 14 16 1 34 14 39 1 35 15 17 1 36 15 40 1 37 16 17 2 38 16 41 1 39 17 42 1 40 18 20 1 41 18 43 1 42 19 21 2 43 19 44 1 44 20 22 2 45 20 45 1 46 21 22 1 47 21 46 1 48 22 47 1 @SUBSTRUCTURE 1 noname 1