@MOLECULE 71306988 48 47 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3764 3.3452 -0.1704 O.2 1 noname -0.2961 2 O2 0.5778 4.2759 -1.4426 O.3 1 noname -0.2139 3 O3 1.1881 5.5620 0.3028 O.2 1 noname -0.2495 4 N1 -1.2855 3.3181 0.6422 N.3 1 noname -0.0715 5 C1 0.6443 -2.7850 -0.1105 C.3 1 noname -0.0533 6 C2 2.0168 -3.3273 0.2932 C.3 1 noname -0.0533 7 C3 0.5654 -1.2947 0.2270 C.3 1 noname -0.0533 8 C4 2.0957 -4.8175 -0.0443 C.3 1 noname -0.0533 9 C5 -0.8072 -0.7524 -0.1767 C.3 1 noname -0.0528 10 C6 3.4682 -5.3599 0.3594 C.3 1 noname -0.0533 11 C7 -0.8861 0.7378 0.1608 C.3 1 noname -0.0450 12 C8 3.5472 -6.8501 0.0219 C.3 1 noname -0.0535 13 C9 -2.2586 1.2802 -0.2429 C.3 1 noname 0.0212 14 C10 4.9197 -7.3925 0.4256 C.3 1 noname -0.0561 15 C11 -2.3339 2.7022 0.0791 C.2 1 noname 0.0407 16 C12 4.9986 -8.8827 0.0881 C.3 1 noname -0.0654 17 C13 -1.0575 4.6878 0.3972 C.3 1 noname 0.0971 18 C14 -1.0930 5.4205 1.6596 C.3 1 noname -0.0397 19 C15 0.3132 4.8675 -0.2583 C.2 1 noname 0.1439 20 H1 -0.1329 -3.3223 0.4330 H 1 noname 0.0266 21 H2 0.4999 -2.9230 -1.1820 H 1 noname 0.0266 22 H3 2.1612 -3.1893 1.3647 H 1 noname 0.0266 23 H4 2.7940 -2.7900 -0.2503 H 1 noname 0.0266 24 H5 0.7097 -1.1567 1.2985 H 1 noname 0.0266 25 H6 1.3425 -0.7575 -0.3165 H 1 noname 0.0266 26 H7 1.3185 -5.3548 0.4992 H 1 noname 0.0266 27 H8 1.9513 -4.9555 -1.1158 H 1 noname 0.0266 28 H9 -1.5844 -1.2897 0.3668 H 1 noname 0.0267 29 H10 -0.9515 -0.8904 -1.2483 H 1 noname 0.0267 30 H11 3.6126 -5.2219 1.4310 H 1 noname 0.0266 31 H12 4.2454 -4.8226 -0.1841 H 1 noname 0.0266 32 H13 -0.7417 0.8758 1.2323 H 1 noname 0.0271 33 H14 -0.1089 1.2751 -0.3827 H 1 noname 0.0271 34 H15 2.7700 -7.3874 0.5654 H 1 noname 0.0266 35 H16 3.4028 -6.9881 -1.0496 H 1 noname 0.0266 36 H17 -3.0358 0.7429 0.3006 H 1 noname 0.0361 37 H18 -2.4030 1.1422 -1.3145 H 1 noname 0.0361 38 H19 5.0640 -7.2544 1.4972 H 1 noname 0.0264 39 H20 5.6969 -6.8552 -0.1179 H 1 noname 0.0264 40 H21 5.9764 -9.2691 0.3757 H 1 noname 0.0230 41 H22 4.2214 -9.4200 0.6316 H 1 noname 0.0230 42 H23 4.8542 -9.0207 -0.9834 H 1 noname 0.0230 43 H24 -0.6834 2.8217 1.2183 H 1 noname 0.1318 44 H25 -1.8313 5.0717 -0.2676 H 1 noname 0.0575 45 H26 -0.9168 6.4793 1.4703 H 1 noname 0.0252 46 H27 -2.0696 5.2925 2.1266 H 1 noname 0.0252 47 H28 -0.3193 5.0366 2.3244 H 1 noname 0.0252 48 H29 1.4935 4.0028 -1.6601 H 1 noname 0.2213 @BOND 1 1 15 2 2 2 19 1 3 2 48 1 4 3 19 2 5 4 15 1 6 17 4 1 7 4 43 1 8 5 6 1 9 5 7 1 10 5 20 1 11 5 21 1 12 6 8 1 13 6 22 1 14 6 23 1 15 7 9 1 16 7 24 1 17 7 25 1 18 8 10 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 12 1 25 10 30 1 26 10 31 1 27 11 13 1 28 11 32 1 29 11 33 1 30 12 14 1 31 12 34 1 32 12 35 1 33 13 15 1 34 13 36 1 35 13 37 1 36 14 16 1 37 14 38 1 38 14 39 1 39 16 40 1 40 16 41 1 41 16 42 1 42 17 18 1 43 17 19 1 44 17 44 1 45 18 45 1 46 18 46 1 47 18 47 1 @SUBSTRUCTURE 1 noname 1