@MOLECULE 91810680 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3706 -3.6861 -0.6482 O.3 1 noname -0.3785 2 O2 0.0730 -2.3716 3.0877 O.3 1 noname -0.3926 3 O3 -5.1161 -1.7958 -1.1211 O.3 1 noname -0.3895 4 O4 -3.9530 -5.4718 1.3360 O.2 1 noname -0.2772 5 O5 2.7055 0.6838 -2.6953 O.2 1 noname -0.3014 6 O6 -6.2284 -3.9481 2.7539 O.3 1 noname -0.3883 7 C1 -2.5382 -1.1523 0.6678 C.3 1 noname -0.0268 8 C2 -2.6425 -2.5398 1.4044 C.3 1 noname 0.0118 9 C3 -1.3738 -0.2215 1.1740 C.3 1 noname -0.0317 10 C4 -0.0263 -1.0438 0.9533 C.3 1 noname -0.0029 11 C5 1.2950 -0.1776 1.0892 C.3 1 noname -0.0054 12 C6 -3.8539 -3.1584 0.5889 C.3 1 noname 0.1564 13 C7 -1.2867 -3.3114 1.3033 C.3 1 noname -0.0177 14 C8 -0.0306 -2.4660 1.6645 C.3 1 noname 0.0587 15 C9 -4.0029 -0.6622 0.6527 C.3 1 noname -0.0199 16 C10 -1.4340 1.1865 0.4924 C.3 1 noname -0.0494 17 C11 -4.7864 -1.9275 0.2607 C.3 1 noname 0.0909 18 C12 1.1236 1.2955 0.4688 C.3 1 noname -0.0249 19 C13 -0.1842 1.5585 -0.3203 C.3 1 noname -0.0489 20 C14 -2.9421 -2.4248 2.9478 C.3 1 noname -0.0560 21 C15 1.8185 -0.0814 2.5524 C.3 1 noname -0.0555 22 C16 2.3619 -0.9542 0.4429 C.2 1 noname -0.0441 23 C17 2.2584 1.7468 -0.4903 C.3 1 noname 0.0138 24 C18 -4.5885 -4.4145 1.1342 C.2 1 noname 0.1760 25 C19 2.9800 -0.6213 -0.7025 C.2 1 noname 0.0174 26 C20 2.6613 0.5886 -1.4498 C.2 1 noname 0.0920 27 C21 -6.0211 -4.3597 1.4108 C.3 1 noname 0.1048 28 H1 -2.3120 -1.3036 -0.4035 H 1 noname 0.0313 29 H2 -1.4742 -0.0122 2.2417 H 1 noname 0.0310 30 H3 -0.0803 -1.2918 -0.1273 H 1 noname 0.0341 31 H4 -1.3240 -4.1963 1.9387 H 1 noname 0.0300 32 H5 -1.1737 -3.5830 0.2538 H 1 noname 0.0300 33 H6 0.8427 -3.0409 1.3376 H 1 noname 0.0603 34 H7 -4.2925 -0.3519 1.6567 H 1 noname 0.0297 35 H8 -4.1702 0.1755 -0.0243 H 1 noname 0.0297 36 H9 -2.3140 1.2427 -0.1482 H 1 noname 0.0270 37 H10 -1.5639 1.9067 1.3002 H 1 noname 0.0270 38 H11 -5.7120 -1.9216 0.8328 H 1 noname 0.0635 39 H12 1.1140 2.0527 1.2514 H 1 noname 0.0316 40 H13 -0.2335 2.6104 -0.6015 H 1 noname 0.0270 41 H14 -0.1659 0.9026 -1.1907 H 1 noname 0.0270 42 H15 -2.9988 -3.4228 3.3823 H 1 noname 0.0237 43 H16 -3.8910 -1.9094 3.0963 H 1 noname 0.0237 44 H17 -2.1436 -1.8626 3.4320 H 1 noname 0.0237 45 H18 2.7242 0.5247 2.5751 H 1 noname 0.0239 46 H19 1.0569 0.3797 3.1812 H 1 noname 0.0239 47 H20 2.0410 -1.0812 2.9252 H 1 noname 0.0239 48 H21 2.6485 -1.7908 0.8877 H 1 noname 0.0583 49 H22 1.9210 2.6024 -1.0752 H 1 noname 0.0353 50 H23 3.1163 1.9549 0.1491 H 1 noname 0.0353 51 H24 -4.1175 -4.0690 -1.1540 H 1 noname 0.2116 52 H25 0.0660 -3.2713 3.4761 H 1 noname 0.2104 53 H26 -5.5860 -2.6010 -1.4230 H 1 noname 0.2105 54 H27 3.6824 -1.2239 -1.0541 H 1 noname 0.0656 55 H28 -6.4945 -3.6472 0.7353 H 1 noname 0.0647 56 H29 -6.4579 -5.3471 1.2618 H 1 noname 0.0647 57 H30 -7.1899 -3.9113 2.9396 H 1 noname 0.2106 @BOND 1 12 1 1 2 1 51 1 3 14 2 1 4 2 52 1 5 17 3 1 6 3 53 1 7 4 24 2 8 5 26 2 9 6 27 1 10 6 57 1 11 7 8 1 12 7 9 1 13 7 15 1 14 7 28 1 15 8 12 1 16 8 13 1 17 8 20 1 18 9 10 1 19 9 16 1 20 9 29 1 21 10 11 1 22 10 14 1 23 10 30 1 24 11 18 1 25 11 21 1 26 11 22 1 27 12 17 1 28 12 24 1 29 13 14 1 30 13 31 1 31 13 32 1 32 14 33 1 33 15 17 1 34 15 34 1 35 15 35 1 36 16 19 1 37 16 36 1 38 16 37 1 39 17 38 1 40 18 19 1 41 18 23 1 42 18 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 25 2 52 22 48 1 53 23 26 1 54 23 49 1 55 23 50 1 56 24 27 1 57 25 26 1 58 25 54 1 59 27 55 1 60 27 56 1 @SUBSTRUCTURE 1 noname 1