@MOLECULE 56841530 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1871 4.1942 -0.6351 O.2 1 noname -0.2955 2 O2 5.2219 6.1970 1.7448 O.3 1 noname -0.2752 3 N1 1.3993 0.0050 -0.2644 N.3 1 noname -0.0321 4 C1 2.2136 -1.1413 -0.3691 C.3 1 noname -0.0545 5 C2 2.6759 -1.5678 1.0256 C.3 1 noname -0.0370 6 C3 0.0679 0.0042 -0.1084 C.2 1 noname -0.0741 7 C4 -0.3679 1.3445 -0.0732 C.2 1 noname -0.0142 8 C5 3.5594 -2.8117 0.9119 C.3 1 noname -0.0520 9 C6 0.7501 2.1556 -0.1904 C.2 1 noname 0.0023 10 C7 1.8329 1.2818 -0.3046 C.2 1 noname -0.0605 11 C8 4.0217 -3.2381 2.3067 C.3 1 noname -0.0561 12 C9 -0.8272 -1.0833 0.0989 C.2 1 noname -0.0416 13 C10 -1.7330 1.6862 0.1284 C.2 1 noname -0.0344 14 C11 0.7856 3.5451 -0.1934 C.2 1 noname 0.0661 15 C12 -2.2014 -0.7583 0.3611 C.2 1 noname -0.0508 16 C13 -2.6497 0.6067 0.3602 C.2 1 noname -0.0532 17 C14 4.9053 -4.4820 2.1930 C.3 1 noname -0.0654 18 C15 1.9027 4.2129 0.2946 C.2 1 noname -0.0284 19 C16 1.9382 5.6024 0.2916 C.2 1 noname -0.0075 20 C17 2.9843 3.4911 0.7858 C.2 1 noname -0.0075 21 C18 3.0553 6.2702 0.7796 C.2 1 noname -0.0169 22 C19 4.1014 4.1589 1.2739 C.2 1 noname -0.0169 23 C20 4.1369 5.5485 1.2708 C.2 1 noname 0.0184 24 C21 5.0580 6.4410 3.1341 C.3 1 noname 0.0423 25 H1 1.6445 -1.9507 -0.8265 H 1 noname 0.0472 26 H2 3.0828 -0.9144 -0.9864 H 1 noname 0.0472 27 H3 1.8067 -1.7947 1.6429 H 1 noname 0.0283 28 H4 3.2450 -0.7584 1.4830 H 1 noname 0.0283 29 H5 2.9903 -3.6210 0.4545 H 1 noname 0.0267 30 H6 4.4287 -2.5847 0.2946 H 1 noname 0.0267 31 H7 2.8073 1.5666 -0.4038 H 1 noname 0.0799 32 H8 3.1525 -3.4650 2.9240 H 1 noname 0.0264 33 H9 4.5908 -2.4288 2.7640 H 1 noname 0.0264 34 H10 -0.5066 -2.0510 0.0629 H 1 noname 0.0642 35 H11 -2.0473 2.6564 0.1092 H 1 noname 0.0629 36 H12 -2.8681 -1.5067 0.5505 H 1 noname 0.0623 37 H13 -3.6349 0.8117 0.5270 H 1 noname 0.0622 38 H14 5.2346 -4.7858 3.1866 H 1 noname 0.0230 39 H15 4.3362 -5.2913 1.7356 H 1 noname 0.0230 40 H16 5.7745 -4.2551 1.5757 H 1 noname 0.0230 41 H17 1.1444 6.1321 -0.0689 H 1 noname 0.0631 42 H18 2.9583 2.4715 0.7880 H 1 noname 0.0631 43 H19 3.0813 7.2899 0.7774 H 1 noname 0.0650 44 H20 4.8952 3.6293 1.6343 H 1 noname 0.0650 45 H21 5.9340 6.9647 3.5168 H 1 noname 0.0535 46 H22 4.1704 7.0533 3.2932 H 1 noname 0.0535 47 H23 4.9438 5.4924 3.6586 H 1 noname 0.0535 @BOND 1 1 14 2 2 2 23 1 3 2 24 1 4 3 4 1 5 3 6 1 6 3 10 1 7 4 5 1 8 4 25 1 9 4 26 1 10 5 8 1 11 5 27 1 12 5 28 1 13 6 7 1 14 6 12 2 15 7 9 1 16 7 13 2 17 8 11 1 18 8 29 1 19 8 30 1 20 9 10 2 21 9 14 1 22 10 31 1 23 11 17 1 24 11 32 1 25 11 33 1 26 12 15 1 27 12 34 1 28 13 16 1 29 13 35 1 30 14 18 1 31 15 16 2 32 15 36 1 33 16 37 1 34 17 38 1 35 17 39 1 36 17 40 1 37 18 19 2 38 18 20 1 39 19 21 1 40 19 41 1 41 20 22 2 42 20 42 1 43 21 23 2 44 21 43 1 45 22 23 1 46 22 44 1 47 24 45 1 48 24 46 1 49 24 47 1 @SUBSTRUCTURE 1 noname 1