@MOLECULE 251633 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 1.2117 -4.2116 2.4423 S 1 noname 0.0000 2 O1 2.5193 -4.1703 3.3460 O.2 1 noname 0.0000 3 O2 -0.0750 -4.2713 3.3745 O.2 1 noname 0.0000 4 C1 1.1428 -2.7327 1.4186 C.3 1 noname 0.0000 5 C2 1.2569 -5.6697 1.3879 C.3 1 noname 0.0000 6 C3 -0.0239 -2.8005 0.5435 C.2 1 noname 0.0000 7 C4 2.4124 -2.6404 0.5698 C.3 1 noname 0.0000 8 C5 1.0373 -1.4968 2.3143 C.3 1 noname 0.0000 9 N1 -0.1715 -3.8120 -0.3545 N.2 1 noname 0.0000 10 C6 -1.0333 -1.8222 0.6003 C.2 1 noname 0.0000 11 C7 -1.2424 -3.9183 -1.2020 C.2 1 noname 0.0000 12 O3 -0.9270 -0.7469 1.4774 O.3 1 noname 0.0000 13 C8 -2.1170 -1.8937 -0.3145 C.2 1 noname 0.0000 14 N2 -1.3519 -4.9605 -2.0361 N.2 1 noname 0.0000 15 N3 -2.2046 -2.9440 -1.1784 N.2 1 noname 0.0000 16 C9 -2.1819 -0.3829 2.1248 C.3 1 noname 0.0000 17 N4 -3.0381 -0.8669 -0.2250 N.3 1 noname 0.0000 18 C10 -0.9839 -6.1541 -1.7102 C.2 1 noname 0.0000 19 C11 -1.8335 -5.0002 -3.2728 C.2 1 noname 0.0000 20 C12 -3.2416 -0.1046 1.0110 C.3 1 noname 0.0000 21 C13 -3.7156 -0.3969 -1.4233 C.3 1 noname 0.0000 22 N5 -1.1877 -7.0283 -2.6786 N.3 1 noname 0.0000 23 N6 -0.4656 -6.4638 -0.5476 N.3 1 noname 0.0000 24 C14 -1.7088 -6.3389 -3.6943 C.2 1 noname 0.0000 25 C15 -2.3664 -3.9973 -4.1486 C.2 1 noname 0.0000 26 C16 -4.7290 -0.2937 1.3985 C.3 1 noname 0.0000 27 C17 -5.1887 0.0470 -1.1430 C.3 1 noname 0.0000 28 C18 -2.0815 -6.7821 -4.9938 C.2 1 noname 0.0000 29 C19 -2.7506 -4.4203 -5.4558 C.2 1 noname 0.0000 30 O4 -5.6466 -0.0814 0.2488 O.3 1 noname 0.0000 31 C20 -2.6073 -5.7842 -5.8695 C.2 1 noname 0.0000 32 H1 1.2846 -6.5658 2.0079 H 1 noname 0.0000 33 H2 0.3671 -5.6907 0.7586 H 1 noname 0.0000 34 H3 2.1462 -5.6356 0.7586 H 1 noname 0.0000 35 H4 3.2825 -2.5772 1.2232 H 1 noname 0.0000 36 H5 2.4941 -3.5268 -0.0593 H 1 noname 0.0000 37 H6 2.3651 -1.7515 -0.0593 H 1 noname 0.0000 38 H7 1.0634 -1.8028 3.3602 H 1 noname 0.0000 39 H8 1.8734 -0.8279 2.1105 H 1 noname 0.0000 40 H9 0.0999 -0.9793 2.1105 H 1 noname 0.0000 41 H10 -2.4972 -1.2652 2.6818 H 1 noname 0.0000 42 H11 -1.9865 0.5521 2.6499 H 1 noname 0.0000 43 H12 -3.0503 0.9443 0.7848 H 1 noname 0.0000 44 H13 -3.1593 0.4898 -1.7273 H 1 noname 0.0000 45 H14 -3.7555 -1.2667 -2.0791 H 1 noname 0.0000 46 H15 -0.9870 -8.0177 -2.6488 H 1 noname 0.0000 47 H16 0.5331 -6.5832 -0.4556 H 1 noname 0.0000 48 H17 -1.0647 -6.5832 0.2567 H 1 noname 0.0000 49 H18 -2.4746 -2.9592 -3.8345 H 1 noname 0.0000 50 H19 -4.8531 -1.3400 1.6777 H 1 noname 0.0000 51 H20 -4.9730 0.4934 2.1119 H 1 noname 0.0000 52 H21 -5.2337 1.1181 -1.3401 H 1 noname 0.0000 53 H22 -5.8307 -0.6368 -1.6984 H 1 noname 0.0000 54 H23 -1.9711 -7.8224 -5.2999 H 1 noname 0.0000 55 H24 -3.1612 -3.6881 -6.1512 H 1 noname 0.0000 56 H25 -2.9063 -6.0704 -6.8779 H 1 noname 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 1 14 11 15 2 15 12 16 1 16 13 17 1 17 13 15 1 18 14 18 2 19 14 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 1 29 22 24 1 30 24 28 1 31 25 29 2 32 26 30 1 33 27 30 1 34 28 31 2 35 29 31 1 36 5 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 16 41 1 46 16 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 29 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1