@MOLECULE 71587607 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 2.5868 -0.3643 0.7957 S.3 1 noname -0.1316 2 O1 -1.5836 1.3239 1.4832 O.2 1 noname -0.2864 3 O2 -2.0894 -1.9194 1.9828 O.3 1 noname -0.2134 4 O3 -0.5725 -3.4880 1.8125 O.2 1 noname -0.2489 5 O4 2.4959 2.8391 -0.8887 O.2 1 noname -0.2883 6 O5 2.3574 3.3322 3.4750 O.2 1 noname -0.2884 7 O6 7.7573 6.4686 -1.5213 O.3 1 noname -0.2861 8 O7 -0.9865 3.5347 8.8547 O.3 1 noname -0.2861 9 N1 0.1303 -0.2061 0.8548 N.3 1 noname -0.0432 10 N2 1.2928 2.4461 0.9225 N.3 1 noname -0.0633 11 N3 2.6941 4.8187 1.8784 N.3 1 noname -0.0623 12 N4 2.1350 6.6215 4.1675 N.3 1 noname -0.3166 13 C1 1.1020 0.2393 -0.0951 C.3 1 noname 0.0887 14 C2 1.7602 -1.6699 1.7960 C.3 1 noname 0.0376 15 C3 0.2718 -1.2278 1.8490 C.3 1 noname 0.1181 16 C4 0.4397 1.6372 0.1148 C.3 1 noname 0.1135 17 C5 -0.5595 0.9305 0.8845 C.2 1 noname 0.0603 18 C6 2.3420 -1.6730 3.2111 C.3 1 noname -0.0486 19 C7 1.8653 -3.0104 1.0660 C.3 1 noname -0.0486 20 C8 -0.7890 -2.2590 1.8418 C.2 1 noname 0.1448 21 C9 2.3796 3.0620 0.3373 C.2 1 noname 0.0522 22 C10 3.4065 3.8670 1.0692 C.3 1 noname 0.1132 23 C11 4.5503 4.5421 0.3722 C.2 1 noname -0.0557 24 C12 2.1349 4.5015 3.0845 C.2 1 noname 0.0524 25 C13 5.4934 5.2771 1.1604 C.2 1 noname -0.0407 26 C14 4.7815 4.4668 -1.0398 C.2 1 noname -0.0407 27 C15 1.2978 5.4366 3.9254 C.3 1 noname 0.1045 28 C16 6.5862 5.9466 0.5565 C.2 1 noname -0.0293 29 C17 5.8634 5.1247 -1.6401 C.2 1 noname -0.0293 30 C18 6.7524 5.8621 -0.8471 C.2 1 noname -0.0013 31 C19 0.6589 4.9635 5.2467 C.2 1 noname -0.0560 32 C20 -0.1644 5.8586 6.0486 C.2 1 noname -0.0409 33 C21 0.8594 3.6134 5.7138 C.2 1 noname -0.0409 34 C22 -0.7446 5.4033 7.2885 C.2 1 noname -0.0293 35 C23 0.3028 3.1395 6.9262 C.2 1 noname -0.0293 36 C24 -0.4849 4.0445 7.6936 C.2 1 noname -0.0013 37 H1 1.0217 -0.1555 -1.1088 H 1 noname 0.0611 38 H2 0.1606 -0.7442 2.8172 H 1 noname 0.0595 39 H3 0.0251 2.1016 -0.7921 H 1 noname 0.0592 40 H4 1.8525 -2.4461 3.8035 H 1 noname 0.0245 41 H5 2.1757 -0.7005 3.6745 H 1 noname 0.0245 42 H6 3.4121 -1.8747 3.1636 H 1 noname 0.0245 43 H7 1.3764 -3.7851 1.6567 H 1 noname 0.0245 44 H8 1.3788 -2.9336 0.0936 H 1 noname 0.0245 45 H9 2.9155 -3.2674 0.9277 H 1 noname 0.0245 46 H10 1.0973 2.4594 1.8832 H 1 noname 0.1319 47 H11 3.9534 3.1373 1.6676 H 1 noname 0.0618 48 H12 -2.7901 -2.5056 1.6283 H 1 noname 0.2213 49 H13 2.5919 5.7049 1.5147 H 1 noname 0.1322 50 H14 5.3898 5.3395 2.1698 H 1 noname 0.0627 51 H15 4.2160 3.9641 -1.7129 H 1 noname 0.0627 52 H16 0.4879 5.7945 3.2839 H 1 noname 0.0611 53 H17 7.2434 6.4814 1.1243 H 1 noname 0.0650 54 H18 6.0029 5.0672 -2.6489 H 1 noname 0.0650 55 H19 2.3842 7.0509 3.2741 H 1 noname 0.1194 56 H20 1.6169 7.2944 4.7360 H 1 noname 0.1194 57 H21 -0.3318 6.8134 5.7314 H 1 noname 0.0627 58 H22 1.4228 2.9771 5.1500 H 1 noname 0.0627 59 H23 8.3262 6.9568 -0.8901 H 1 noname 0.2181 60 H24 -1.3196 6.0226 7.8597 H 1 noname 0.0650 61 H25 0.4606 2.1817 7.2396 H 1 noname 0.0650 62 H26 -1.5121 4.2230 9.3135 H 1 noname 0.2181 @BOND 1 1 13 1 2 1 14 1 3 2 17 2 4 3 20 1 5 3 48 1 6 4 20 2 7 5 21 2 8 6 24 2 9 7 30 1 10 7 59 1 11 8 36 1 12 8 62 1 13 9 13 1 14 9 15 1 15 9 17 1 16 16 10 1 17 10 21 1 18 10 46 1 19 22 11 1 20 11 24 1 21 11 49 1 22 27 12 1 23 12 55 1 24 12 56 1 25 13 16 1 26 13 37 1 27 14 15 1 28 14 18 1 29 14 19 1 30 15 20 1 31 15 38 1 32 16 17 1 33 16 39 1 34 18 40 1 35 18 41 1 36 18 42 1 37 19 43 1 38 19 44 1 39 19 45 1 40 21 22 1 41 22 23 1 42 22 47 1 43 23 25 2 44 23 26 1 45 24 27 1 46 25 28 1 47 25 50 1 48 26 29 2 49 26 51 1 50 27 31 1 51 27 52 1 52 28 30 2 53 28 53 1 54 29 30 1 55 29 54 1 56 31 32 2 57 31 33 1 58 32 34 1 59 32 57 1 60 33 35 2 61 33 58 1 62 34 36 2 63 34 60 1 64 35 36 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1