@MOLECULE 67266658 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 0.1586 4.7163 -6.1659 O.3 1 noname -0.1861 2 O2 1.0241 1.5184 -4.9632 O.3 1 noname -0.2565 3 O3 -1.6186 2.3441 -4.2559 O.3 1 noname -0.2371 4 O4 1.2701 4.0171 -8.6631 O.3 1 noname -0.3874 5 O5 1.5904 1.2798 -9.2383 O.3 1 noname -0.3934 6 O6 -2.2456 4.6997 -5.9787 O.2 1 noname -0.2403 7 O7 3.1505 0.8864 -2.0679 O.3 1 noname -0.3882 8 O8 -4.1184 -0.2639 -4.7584 O.3 1 noname -0.3882 9 O9 4.0742 -1.0979 -3.8386 O.3 1 noname -0.3935 10 O10 -5.1265 0.9887 -2.4473 O.3 1 noname -0.3935 11 C1 0.9722 3.5482 -6.3186 C.3 1 noname 0.1447 12 C2 0.8419 3.0192 -7.7483 C.3 1 noname 0.1102 13 C3 0.4152 2.6015 -5.4087 C.2 1 noname 0.0651 14 C4 -0.8113 2.9830 -5.0820 C.2 1 noname 0.1005 15 C5 1.7113 1.7708 -7.9114 C.3 1 noname 0.0722 16 C6 -1.1188 4.2003 -5.7702 C.2 1 noname 0.1398 17 C7 1.7344 1.8302 -3.7738 C.3 1 noname 0.0814 18 C8 2.4402 0.5747 -3.2573 C.3 1 noname 0.1010 19 C9 -2.4007 1.4104 -4.9859 C.3 1 noname 0.0820 20 C10 -3.3364 0.6699 -4.0284 C.3 1 noname 0.1010 21 C11 3.4192 0.0673 -4.3179 C.3 1 noname 0.0715 22 C12 -4.2580 1.6760 -3.3360 C.3 1 noname 0.0715 23 H1 2.0289 3.7415 -6.1339 H 1 noname 0.0712 24 H2 -0.1992 2.7655 -7.9483 H 1 noname 0.0656 25 H3 1.3826 1.0048 -7.2091 H 1 noname 0.0591 26 H4 2.7524 2.0245 -7.7113 H 1 noname 0.0591 27 H5 1.0370 2.1917 -3.0182 H 1 noname 0.0600 28 H6 2.4744 2.6023 -3.9843 H 1 noname 0.0600 29 H7 1.7002 -0.1974 -3.0468 H 1 noname 0.0649 30 H8 -2.9908 1.9379 -5.7352 H 1 noname 0.0600 31 H9 -1.7441 0.6936 -5.4792 H 1 noname 0.0600 32 H10 -2.7463 0.1423 -3.2791 H 1 noname 0.0649 33 H11 0.7132 4.8167 -8.5587 H 1 noname 0.2106 34 H12 2.8740 -0.1720 -5.2309 H 1 noname 0.0591 35 H13 4.1592 0.8394 -4.5284 H 1 noname 0.0591 36 H14 -4.8482 2.2035 -4.0854 H 1 noname 0.0591 37 H15 -3.6577 2.3927 -2.7757 H 1 noname 0.0591 38 H16 2.1473 0.4803 -9.3428 H 1 noname 0.2101 39 H17 2.5234 1.2115 -1.3886 H 1 noname 0.2106 40 H18 -3.5281 -0.9083 -5.2019 H 1 noname 0.2106 41 H19 4.7013 -1.4230 -4.5179 H 1 noname 0.2101 42 H20 -5.7168 1.6331 -2.0039 H 1 noname 0.2101 @BOND 1 1 11 1 2 1 16 1 3 2 13 1 4 2 17 1 5 3 14 1 6 3 19 1 7 12 4 1 8 4 33 1 9 5 15 1 10 5 38 1 11 6 16 2 12 7 18 1 13 7 39 1 14 8 20 1 15 8 40 1 16 9 21 1 17 9 41 1 18 10 22 1 19 10 42 1 20 11 12 1 21 11 13 1 22 11 23 1 23 12 15 1 24 12 24 1 25 13 14 2 26 14 16 1 27 15 25 1 28 15 26 1 29 17 18 1 30 17 27 1 31 17 28 1 32 18 21 1 33 18 29 1 34 19 20 1 35 19 30 1 36 19 31 1 37 20 22 1 38 20 32 1 39 21 34 1 40 21 35 1 41 22 36 1 42 22 37 1 @SUBSTRUCTURE 1 noname 1