@MOLECULE 71587638 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 3.0932 -1.5017 0.4228 O.3 1 noname -0.2078 2 O2 5.1358 -2.2788 0.9669 O.2 1 noname -0.2554 3 C1 0.9874 -0.6443 -0.3749 C.3 1 noname -0.0107 4 C2 -2.1245 1.2531 0.3092 C.3 1 noname -0.0169 5 C3 1.7707 -1.1780 0.8261 C.3 1 noname 0.0598 6 C4 -0.3444 -0.3184 0.0312 C.2 1 noname -0.0854 7 C5 -0.7927 0.9272 -0.0970 C.2 1 noname -0.0850 8 C6 -2.0802 2.2521 1.3314 C.2 1 noname -0.0860 9 C7 -4.4691 2.2046 1.4116 C.3 1 noname -0.0379 10 C8 -3.2100 2.7106 1.8626 C.2 1 noname -0.0871 11 C9 -5.2119 1.5647 2.5862 C.3 1 noname -0.0619 12 C10 3.9717 -1.9939 1.3219 C.2 1 noname 0.1384 13 C11 3.5620 -2.1935 2.7090 C.3 1 noname 0.0220 14 H1 0.9536 -1.4057 -1.1541 H 1 noname 0.0333 15 H2 1.4784 0.2490 -0.7610 H 1 noname 0.0333 16 H3 -2.6155 0.3598 0.6952 H 1 noname 0.0353 17 H4 -2.6825 1.6334 -0.5465 H 1 noname 0.0353 18 H5 1.2797 -2.0713 1.2121 H 1 noname 0.0576 19 H6 1.8045 -0.4166 1.6053 H 1 noname 0.0576 20 H7 -0.9327 -1.0199 0.4078 H 1 noname 0.0573 21 H8 -0.2044 1.6288 -0.4735 H 1 noname 0.0575 22 H9 -1.2085 2.6024 1.6437 H 1 noname 0.0575 23 H10 -5.0653 3.0223 1.0067 H 1 noname 0.0307 24 H11 -4.3034 1.4570 0.6359 H 1 noname 0.0307 25 H12 -3.1792 3.4022 2.5703 H 1 noname 0.0572 26 H13 -6.1717 1.1790 2.2424 H 1 noname 0.0233 27 H14 -5.3776 2.3123 3.3619 H 1 noname 0.0233 28 H15 -4.6157 0.7470 2.9911 H 1 noname 0.0233 29 H16 3.6670 -3.2463 2.9709 H 1 noname 0.0336 30 H17 2.5214 -1.8916 2.8275 H 1 noname 0.0336 31 H18 4.1918 -1.5916 3.3641 H 1 noname 0.0336 @BOND 1 1 5 1 2 1 12 1 3 2 12 2 4 3 5 1 5 3 6 1 6 3 14 1 7 3 15 1 8 4 7 1 9 4 8 1 10 4 16 1 11 4 17 1 12 5 18 1 13 5 19 1 14 6 7 2 15 6 20 1 16 7 21 1 17 8 10 2 18 8 22 1 19 9 10 1 20 9 11 1 21 9 23 1 22 9 24 1 23 10 25 1 24 11 26 1 25 11 27 1 26 11 28 1 27 12 13 1 28 13 29 1 29 13 30 1 30 13 31 1 @SUBSTRUCTURE 1 noname 1