@MOLECULE 117587630 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 -4.5792 -3.4715 -2.6637 O.2 1 noname -0.2972 2 O2 3.0141 3.6087 0.5701 O.3 1 noname -0.3740 3 C1 0.0502 -1.8450 -1.6295 C.3 1 noname -0.0339 4 C2 -0.4634 -0.3621 -1.2953 C.3 1 noname -0.0291 5 C3 -1.2094 -2.8105 -1.5520 C.3 1 noname -0.0255 6 C4 0.6763 0.7209 -0.9925 C.3 1 noname -0.0085 7 C5 -2.2801 -2.4834 -2.6601 C.3 1 noname 0.0293 8 C6 1.6010 0.1816 0.1906 C.3 1 noname -0.0295 9 C7 -1.5996 0.0426 -2.3111 C.3 1 noname -0.0484 10 C8 1.2955 -2.2803 -0.7785 C.3 1 noname -0.0495 11 C9 -2.7534 -1.0080 -2.4692 C.3 1 noname -0.0403 12 C10 2.2169 -1.2206 -0.0899 C.3 1 noname -0.0492 13 C11 -1.1654 -4.3610 -1.5665 C.3 1 noname -0.0423 14 C12 -3.3596 -3.5650 -2.4063 C.2 1 noname 0.1370 15 C13 -2.6424 -4.7866 -1.7725 C.3 1 noname 0.0069 16 C14 2.7353 1.1912 0.5470 C.3 1 noname -0.0194 17 C15 0.1530 2.0138 -0.4782 C.2 1 noname -0.0724 18 C16 1.4378 1.0796 -2.3241 C.3 1 noname -0.0556 19 C17 -1.9050 -2.6566 -4.1693 C.3 1 noname -0.0524 20 C18 2.1221 2.5687 0.9429 C.3 1 noname 0.0760 21 C19 0.7994 2.8364 0.3808 C.2 1 noname -0.0663 22 C20 2.4555 4.8634 0.9308 C.3 1 noname 0.0475 23 C21 3.4167 5.9840 0.5290 C.3 1 noname -0.0296 24 C22 2.8148 7.3359 0.9176 C.3 1 noname -0.0511 25 C23 3.7760 8.4565 0.5159 C.3 1 noname -0.0532 26 C24 3.1741 9.8084 0.9045 C.3 1 noname -0.0535 27 C25 4.1353 10.9290 0.5028 C.3 1 noname -0.0561 28 C26 3.5334 12.2809 0.8914 C.3 1 noname -0.0654 29 H1 0.3767 -1.9117 -2.6698 H 1 noname 0.0309 30 H2 -0.9869 -0.4194 -0.3383 H 1 noname 0.0314 31 H3 -1.6361 -2.6082 -0.5583 H 1 noname 0.0316 32 H4 0.9737 0.1345 1.0960 H 1 noname 0.0312 33 H5 -2.0215 1.0045 -2.0200 H 1 noname 0.0270 34 H6 -1.1130 0.1276 -3.2827 H 1 noname 0.0270 35 H7 0.9916 -3.0282 -0.0462 H 1 noname 0.0270 36 H8 1.9345 -2.8664 -1.4390 H 1 noname 0.0270 37 H9 -3.4195 -0.9485 -1.6084 H 1 noname 0.0277 38 H10 -3.3867 -0.7224 -3.3092 H 1 noname 0.0277 39 H11 2.6166 -1.6337 0.8362 H 1 noname 0.0270 40 H12 3.0201 -1.0384 -0.8039 H 1 noname 0.0270 41 H13 -0.8142 -4.7236 -0.6005 H 1 noname 0.0274 42 H14 -0.5714 -4.6970 -2.4164 H 1 noname 0.0274 43 H15 -3.0937 -5.0118 -0.8062 H 1 noname 0.0346 44 H16 -2.7664 -5.6943 -2.3631 H 1 noname 0.0346 45 H17 3.3205 0.8012 1.3798 H 1 noname 0.0299 46 H18 3.3681 1.2973 -0.3341 H 1 noname 0.0299 47 H19 -0.7430 2.2968 -0.7900 H 1 noname 0.0579 48 H20 2.2122 1.8169 -2.1124 H 1 noname 0.0239 49 H21 0.7325 1.4906 -3.0465 H 1 noname 0.0239 50 H22 1.8954 0.1796 -2.7347 H 1 noname 0.0239 51 H23 -2.7600 -2.3872 -4.7894 H 1 noname 0.0240 52 H24 -1.6313 -3.6945 -4.3589 H 1 noname 0.0240 53 H25 -1.0624 -2.0087 -4.4110 H 1 noname 0.0240 54 H26 2.0012 2.6078 2.0255 H 1 noname 0.0648 55 H27 0.3460 3.6755 0.6461 H 1 noname 0.0599 56 H28 1.5042 4.9989 0.4163 H 1 noname 0.0566 57 H29 2.2934 4.8927 2.0082 H 1 noname 0.0566 58 H30 3.5789 5.9547 -0.5484 H 1 noname 0.0290 59 H31 4.3681 5.8485 1.0435 H 1 noname 0.0290 60 H32 1.8634 7.4714 0.4032 H 1 noname 0.0267 61 H33 2.6526 7.3652 1.9951 H 1 noname 0.0267 62 H34 3.9381 8.4272 -0.5615 H 1 noname 0.0266 63 H35 4.7273 8.3210 1.0304 H 1 noname 0.0266 64 H36 2.2227 9.9439 0.3901 H 1 noname 0.0266 65 H37 3.0119 9.8377 1.9820 H 1 noname 0.0266 66 H38 4.2974 10.8997 -0.5747 H 1 noname 0.0264 67 H39 5.0866 10.7934 1.0173 H 1 noname 0.0264 68 H40 4.2181 13.0792 0.6052 H 1 noname 0.0230 69 H41 2.5820 12.4164 0.3770 H 1 noname 0.0230 70 H42 3.3712 12.3101 1.9689 H 1 noname 0.0230 @BOND 1 1 14 2 2 20 2 1 3 2 22 1 4 3 4 1 5 3 5 1 6 3 10 1 7 3 29 1 8 4 6 1 9 4 9 1 10 4 30 1 11 5 7 1 12 5 13 1 13 5 31 1 14 6 8 1 15 6 17 1 16 6 18 1 17 7 11 1 18 7 14 1 19 7 19 1 20 8 12 1 21 8 16 1 22 8 32 1 23 9 11 1 24 9 33 1 25 9 34 1 26 10 12 1 27 10 35 1 28 10 36 1 29 11 37 1 30 11 38 1 31 12 39 1 32 12 40 1 33 13 15 1 34 13 41 1 35 13 42 1 36 14 15 1 37 15 43 1 38 15 44 1 39 16 20 1 40 16 45 1 41 16 46 1 42 17 21 2 43 17 47 1 44 18 48 1 45 18 49 1 46 18 50 1 47 19 51 1 48 19 52 1 49 19 53 1 50 20 21 1 51 20 54 1 52 21 55 1 53 22 23 1 54 22 56 1 55 22 57 1 56 23 24 1 57 23 58 1 58 23 59 1 59 24 25 1 60 24 60 1 61 24 61 1 62 25 26 1 63 25 62 1 64 25 63 1 65 26 27 1 66 26 64 1 67 26 65 1 68 27 28 1 69 27 66 1 70 27 67 1 71 28 68 1 72 28 69 1 73 28 70 1 @SUBSTRUCTURE 1 noname 1