@MOLECULE 76961224 49 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1039 2.0590 0.5699 O.2 1 noname -0.2961 2 O2 -0.0860 4.2927 -1.9355 O.3 1 noname -0.2138 3 O3 2.1025 4.7877 -1.7405 O.2 1 noname -0.2494 4 O4 4.4932 1.8347 3.1111 O.2 1 noname -0.2985 5 N1 0.8821 1.9937 -0.4715 N.3 1 noname -0.0713 6 N2 5.0854 3.2447 1.4697 N.3 1 noname -0.0909 7 C1 2.4562 -2.7342 -0.6851 C.3 1 noname -0.0533 8 C2 2.4715 -4.2522 -0.4946 C.3 1 noname -0.0533 9 C3 1.1736 -2.1575 -0.0825 C.3 1 noname -0.0528 10 C4 3.7542 -4.8289 -1.0972 C.3 1 noname -0.0533 11 C5 1.1583 -0.6394 -0.2730 C.3 1 noname -0.0450 12 C6 3.7695 -6.3469 -0.9067 C.3 1 noname -0.0535 13 C7 -0.1243 -0.0627 0.3296 C.3 1 noname 0.0212 14 C8 5.0521 -6.9237 -1.5093 C.3 1 noname -0.0561 15 C9 -0.1390 1.3858 0.1478 C.2 1 noname 0.0407 16 C10 1.2253 3.3182 -0.1310 C.3 1 noname 0.1004 17 C11 2.6670 3.3562 0.3799 C.3 1 noname -0.0195 18 C12 5.0674 -8.4417 -1.3188 C.3 1 noname -0.0654 19 C13 2.7939 2.4628 1.6154 C.3 1 noname 0.0230 20 C14 1.1042 4.1708 -1.3101 C.2 1 noname 0.1440 21 C15 4.1696 2.4991 2.1030 C.2 1 noname 0.0325 22 H1 2.4945 -2.5011 -1.7492 H 1 noname 0.0266 23 H2 3.3209 -2.2966 -0.1861 H 1 noname 0.0266 24 H3 1.6069 -4.6898 -0.9936 H 1 noname 0.0266 25 H4 2.4333 -4.4852 0.5695 H 1 noname 0.0266 26 H5 0.3090 -2.5950 -0.5815 H 1 noname 0.0267 27 H6 1.1354 -2.3905 0.9816 H 1 noname 0.0267 28 H7 3.7924 -4.5959 -2.1613 H 1 noname 0.0266 29 H8 4.6188 -4.3914 -0.5982 H 1 noname 0.0266 30 H9 1.1965 -0.4064 -1.3371 H 1 noname 0.0271 31 H10 2.0229 -0.2019 0.2261 H 1 noname 0.0271 32 H11 2.9049 -6.7845 -1.4058 H 1 noname 0.0266 33 H12 3.7313 -6.5800 0.1574 H 1 noname 0.0266 34 H13 -0.9890 -0.5003 -0.1694 H 1 noname 0.0361 35 H14 -0.1626 -0.2958 1.3937 H 1 noname 0.0361 36 H15 5.0903 -6.6906 -2.5734 H 1 noname 0.0264 37 H16 5.9167 -6.4861 -1.0103 H 1 noname 0.0264 38 H17 0.5540 3.6786 0.6484 H 1 noname 0.0578 39 H18 1.3851 1.5225 -1.1541 H 1 noname 0.1318 40 H19 2.9323 4.3802 0.6431 H 1 noname 0.0293 41 H20 3.3383 2.9959 -0.3996 H 1 noname 0.0293 42 H21 5.9812 -8.8525 -1.7481 H 1 noname 0.0230 43 H22 4.2028 -8.8792 -1.8179 H 1 noname 0.0230 44 H23 5.0292 -8.6747 -0.2547 H 1 noname 0.0230 45 H24 2.1226 2.8232 2.3949 H 1 noname 0.0361 46 H25 2.5286 1.4389 1.3522 H 1 noname 0.0361 47 H26 -0.1175 4.4642 -2.8998 H 1 noname 0.2213 48 H27 4.8344 3.7603 0.6874 H 1 noname 0.1271 49 H28 5.9994 3.2688 1.7937 H 1 noname 0.1271 @BOND 1 1 15 2 2 2 20 1 3 2 47 1 4 3 20 2 5 4 21 2 6 5 15 1 7 16 5 1 8 5 39 1 9 6 21 1 10 6 48 1 11 6 49 1 12 7 8 1 13 7 9 1 14 7 22 1 15 7 23 1 16 8 10 1 17 8 24 1 18 8 25 1 19 9 11 1 20 9 26 1 21 9 27 1 22 10 12 1 23 10 28 1 24 10 29 1 25 11 13 1 26 11 30 1 27 11 31 1 28 12 14 1 29 12 32 1 30 12 33 1 31 13 15 1 32 13 34 1 33 13 35 1 34 14 18 1 35 14 36 1 36 14 37 1 37 16 17 1 38 16 20 1 39 16 38 1 40 17 19 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 18 44 1 46 19 21 1 47 19 45 1 48 19 46 1 @SUBSTRUCTURE 1 noname 1