@MOLECULE 101967076 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.9519 6.8232 4.6588 O.3 1 noname -0.2725 2 O2 9.8148 7.0896 3.8716 O.3 1 noname -0.3874 3 O3 7.8976 1.6190 3.2008 O.3 1 noname -0.1903 4 O4 10.0467 4.3650 1.3201 O.2 1 noname -0.2885 5 O5 11.3071 2.6911 -0.0315 O.3 1 noname -0.2769 6 C1 7.8823 7.6076 2.4224 C.3 1 noname 0.0336 7 C2 8.9448 6.5599 2.8683 C.3 1 noname 0.0912 8 C3 8.2617 5.3010 3.3611 C.2 1 noname 0.0360 9 C4 6.8357 7.7536 3.5855 C.3 1 noname 0.0627 10 C5 7.2607 5.5507 4.3316 C.2 1 noname 0.0100 11 C6 8.4682 3.9479 2.9555 C.2 1 noname 0.0286 12 C7 8.4899 8.8580 1.8837 C.2 1 noname -0.0817 13 C8 6.5611 4.5327 5.0089 C.2 1 noname 0.0037 14 C9 7.7191 2.9055 3.5929 C.2 1 noname 0.0311 15 C10 9.3675 3.5351 1.9548 C.2 1 noname 0.0940 16 C11 6.8120 3.2024 4.6267 C.2 1 noname -0.0073 17 C12 9.5776 2.1853 1.5941 C.2 1 noname 0.0419 18 C13 8.7932 1.2026 2.2435 C.2 1 noname 0.0532 19 C14 9.3937 8.7611 0.7304 C.3 1 noname -0.0437 20 C15 5.5758 4.8460 6.0798 C.3 1 noname 0.0145 21 C16 8.9817 -0.1663 1.9570 C.2 1 noname -0.0174 22 C17 8.3019 10.0904 2.3946 C.2 1 noname -0.0901 23 C18 10.5573 1.7797 0.6463 C.2 1 noname 0.0449 24 C19 8.1781 -1.2342 2.5843 C.3 1 noname -0.0068 25 C20 9.9996 -0.5447 1.0530 C.2 1 noname -0.0205 26 C21 10.7878 0.4233 0.4155 C.2 1 noname -0.0264 27 C22 6.9350 -1.4231 1.8355 C.2 1 noname -0.0809 28 C23 5.6711 -1.2089 2.2752 C.2 1 noname -0.0805 29 C24 4.5520 -1.4838 1.3725 C.3 1 noname -0.0442 30 C25 5.2834 -0.6926 3.5788 C.3 1 noname -0.0442 31 H1 7.3466 7.1236 1.5881 H 1 noname 0.0402 32 H2 9.5730 6.4063 2.0075 H 1 noname 0.0660 33 H3 7.0290 8.5979 4.2318 H 1 noname 0.0579 34 H4 5.8269 7.8580 3.1746 H 1 noname 0.0579 35 H5 6.3152 2.4439 5.1021 H 1 noname 0.0654 36 H6 10.4807 6.3857 4.0321 H 1 noname 0.2109 37 H7 10.4212 8.6112 1.0776 H 1 noname 0.0276 38 H8 9.1310 7.9508 0.0466 H 1 noname 0.0276 39 H9 9.3756 9.6776 0.1315 H 1 noname 0.0276 40 H10 4.5961 4.4769 5.7835 H 1 noname 0.0280 41 H11 5.4658 5.9125 6.2880 H 1 noname 0.0280 42 H12 5.8923 4.3764 7.0086 H 1 noname 0.0280 43 H13 8.7860 10.8703 2.0172 H 1 noname 0.0537 44 H14 7.6971 10.2980 3.1431 H 1 noname 0.0537 45 H15 8.0535 -0.9221 3.6214 H 1 noname 0.0360 46 H16 8.7097 -2.1849 2.6199 H 1 noname 0.0360 47 H17 10.1965 -1.5320 0.8772 H 1 noname 0.0627 48 H18 11.5461 0.1255 -0.2036 H 1 noname 0.0650 49 H19 7.0712 -1.7636 0.8924 H 1 noname 0.0578 50 H20 11.9396 2.2183 -0.6036 H 1 noname 0.2182 51 H21 4.3129 -0.5769 0.8025 H 1 noname 0.0276 52 H22 3.6398 -1.8076 1.8921 H 1 noname 0.0276 53 H23 4.7581 -2.2892 0.6487 H 1 noname 0.0276 54 H24 6.0754 -0.5022 4.2922 H 1 noname 0.0276 55 H25 4.5428 -1.3554 4.0265 H 1 noname 0.0276 56 H26 4.7196 0.2233 3.4018 H 1 noname 0.0276 @BOND 1 1 9 1 2 1 10 1 3 7 2 1 4 2 36 1 5 3 14 1 6 3 18 1 7 4 15 2 8 5 23 1 9 5 50 1 10 6 7 1 11 6 9 1 12 6 12 1 13 6 31 1 14 7 8 1 15 7 32 1 16 8 10 2 17 8 11 1 18 9 33 1 19 9 34 1 20 10 13 1 21 11 14 2 22 11 15 1 23 12 19 1 24 12 22 2 25 13 16 2 26 13 20 1 27 14 16 1 28 15 17 1 29 16 35 1 30 17 18 1 31 17 23 2 32 18 21 2 33 19 37 1 34 19 38 1 35 19 39 1 36 20 40 1 37 20 41 1 38 20 42 1 39 21 24 1 40 21 25 1 41 22 43 1 42 22 44 1 43 23 26 1 44 24 27 1 45 24 45 1 46 24 46 1 47 25 26 2 48 25 47 1 49 26 48 1 50 27 28 2 51 27 49 1 52 28 29 1 53 28 30 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1