@MOLECULE 68178377 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 3.4818 2.8371 -0.5407 O.3 1 noname -0.2032 2 O2 6.6514 6.9981 1.0863 O.3 1 noname -0.2040 3 O3 8.9002 9.7586 -0.7040 O.3 1 noname -0.3923 4 O4 1.5083 3.4163 0.3267 O.2 1 noname -0.2528 5 O5 5.9803 8.3721 2.7387 O.2 1 noname -0.2531 6 C1 5.2119 4.2345 -2.5854 C.3 1 noname -0.0258 7 C2 5.5878 2.8153 -1.9638 C.3 1 noname 0.0145 8 C3 4.7649 4.1730 -4.1236 C.3 1 noname -0.0223 9 C4 4.8835 2.5491 -0.5832 C.3 1 noname 0.0784 10 C5 6.2666 5.3531 -2.2336 C.3 1 noname -0.0467 11 C6 5.4929 1.6006 -2.7947 C.2 1 noname -0.0533 12 C7 6.7940 5.4580 -0.7866 C.3 1 noname -0.0257 13 C8 5.0983 1.1346 0.0037 C.3 1 noname -0.0007 14 C9 4.7807 2.8325 -4.7246 C.2 1 noname -0.0733 15 C10 5.1557 1.6992 -4.0972 C.2 1 noname -0.0625 16 C11 6.9914 6.9067 -0.3042 C.3 1 noname 0.0698 17 C12 5.4483 5.1702 -5.1206 C.3 1 noname -0.0587 18 C13 5.7098 0.3910 -2.1912 C.2 1 noname -0.0542 19 C14 5.9065 0.2867 -0.8395 C.2 1 noname -0.0654 20 C15 8.4309 7.4265 -0.5047 C.3 1 noname 0.0007 21 C16 8.7153 8.7509 0.2701 C.3 1 noname 0.0659 22 C17 7.6851 9.2616 1.3201 C.3 1 noname 0.0598 23 C18 2.7366 3.2818 0.5273 C.2 1 noname 0.1426 24 C19 6.8114 -0.5352 -0.2923 C.2 1 noname -0.0805 25 C20 6.7449 8.1963 1.7493 C.2 1 noname 0.1422 26 C21 3.1922 3.4577 1.9320 C.3 1 noname 0.0420 27 C22 4.3281 4.4712 2.2562 C.3 1 noname -0.0442 28 C23 3.5403 2.0930 2.5298 C.3 1 noname -0.0531 29 C24 3.8972 5.8749 1.8264 C.3 1 noname -0.0646 30 H1 4.3368 4.6210 -2.0496 H 1 noname 0.0316 31 H2 6.6723 2.8335 -1.7708 H 1 noname 0.0382 32 H3 3.7120 4.4804 -4.1564 H 1 noname 0.0346 33 H4 5.3863 3.2063 0.0910 H 1 noname 0.0619 34 H5 5.8871 6.3237 -2.5533 H 1 noname 0.0271 35 H6 7.1562 5.1603 -2.8332 H 1 noname 0.0271 36 H7 6.1112 4.9405 -0.1127 H 1 noname 0.0293 37 H8 7.7309 4.9085 -0.6954 H 1 noname 0.0293 38 H9 4.1313 0.6614 0.1745 H 1 noname 0.0342 39 H10 5.5211 1.1770 1.0074 H 1 noname 0.0342 40 H11 4.4881 2.6945 -5.6589 H 1 noname 0.0578 41 H12 5.1508 0.8699 -4.6490 H 1 noname 0.0622 42 H13 6.3139 7.5858 -0.8265 H 1 noname 0.0610 43 H14 5.0480 5.0139 -6.1223 H 1 noname 0.0236 44 H15 5.2479 6.1941 -4.8049 H 1 noname 0.0236 45 H16 6.5243 4.9963 -5.1280 H 1 noname 0.0236 46 H17 5.6777 -0.4848 -2.6840 H 1 noname 0.0628 47 H18 8.6168 7.5803 -1.5677 H 1 noname 0.0320 48 H19 9.0949 6.6717 -0.0835 H 1 noname 0.0320 49 H20 9.6550 8.6242 0.7993 H 1 noname 0.0606 50 H21 7.1223 10.0957 0.9011 H 1 noname 0.0399 51 H22 8.1737 9.7091 2.1856 H 1 noname 0.0399 52 H23 7.3950 -1.0912 -0.8779 H 1 noname 0.0540 53 H24 6.9508 -0.6096 0.6912 H 1 noname 0.0540 54 H25 2.3155 3.7961 2.4842 H 1 noname 0.0406 55 H26 9.0825 10.6129 -0.2597 H 1 noname 0.2104 56 H27 4.5263 4.4642 3.3281 H 1 noname 0.0272 57 H28 5.2325 4.1879 1.7177 H 1 noname 0.0272 58 H29 3.8743 2.2219 3.5593 H 1 noname 0.0238 59 H30 2.6585 1.4526 2.5114 H 1 noname 0.0238 60 H31 4.3362 1.6323 1.9446 H 1 noname 0.0238 61 H32 4.6926 6.5847 2.0535 H 1 noname 0.0231 62 H33 2.9928 6.1582 2.3650 H 1 noname 0.0231 63 H34 3.6990 5.8819 0.7546 H 1 noname 0.0231 @BOND 1 9 1 1 2 1 23 1 3 2 16 1 4 2 25 1 5 21 3 1 6 3 55 1 7 4 23 2 8 5 25 2 9 6 7 1 10 6 8 1 11 6 10 1 12 6 30 1 13 7 9 1 14 7 11 1 15 7 31 1 16 8 14 1 17 8 17 1 18 8 32 1 19 9 13 1 20 9 33 1 21 10 12 1 22 10 34 1 23 10 35 1 24 11 15 1 25 11 18 2 26 16 12 1 27 12 36 1 28 12 37 1 29 13 19 1 30 13 38 1 31 13 39 1 32 14 15 2 33 14 40 1 34 15 41 1 35 16 20 1 36 16 42 1 37 17 43 1 38 17 44 1 39 17 45 1 40 18 19 1 41 18 46 1 42 19 24 2 43 20 21 1 44 20 47 1 45 20 48 1 46 21 22 1 47 21 49 1 48 22 25 1 49 22 50 1 50 22 51 1 51 23 26 1 52 24 52 1 53 24 53 1 54 26 27 1 55 26 28 1 56 26 54 1 57 27 29 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 29 63 1 @SUBSTRUCTURE 1 noname 1