@MOLECULE 71737792 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 -0.2913 -8.0092 -0.6968 S.3 1 noname -0.0926 2 S2 0.1965 -6.2188 -1.7216 S.3 1 noname -0.0926 3 O1 -2.0641 -10.1130 -4.9313 O.2 1 noname -0.2915 4 O2 -2.8347 -4.0733 -5.1466 O.2 1 noname -0.2915 5 N1 -2.1237 -11.3018 -2.8176 N.3 1 noname -0.0607 6 N2 -2.2708 -3.1219 -2.9725 N.3 1 noname -0.0607 7 N3 -4.1380 -10.8319 -3.9454 N.3 1 noname -0.0657 8 N4 -4.4165 -2.7449 -3.8404 N.3 1 noname -0.0657 9 C1 -4.5402 -2.7484 -2.3719 C.3 1 noname 0.0537 10 C2 -4.3509 -12.1111 -3.3081 C.3 1 noname 0.0537 11 C3 -3.0963 -2.6118 -1.8717 C.3 1 noname 0.0272 12 C4 -3.1771 -12.2211 -2.3342 C.3 1 noname 0.0272 13 C5 -1.1649 -4.0591 -2.6452 C.3 1 noname 0.0170 14 C6 -1.7103 -10.3796 -1.6866 C.3 1 noname 0.0170 15 C7 -3.1306 -3.4082 -4.1305 C.2 1 noname -0.0334 16 C8 -2.7007 -10.6772 -4.0153 C.2 1 noname -0.0334 17 C9 -5.5499 -1.7535 -1.8677 C.2 1 noname -0.0467 18 C10 -4.2569 -13.1733 -4.3054 C.2 1 noname -0.0467 19 C11 -1.1588 -8.9677 -1.9973 C.3 1 noname 0.0170 20 C12 -1.4253 -5.4336 -2.0080 C.3 1 noname 0.0170 21 C13 -5.1278 -13.1886 -5.3886 C.2 1 noname -0.0518 22 C14 -5.2426 -0.3395 -1.7176 C.2 1 noname -0.0518 23 C15 -3.2964 -14.1691 -4.1717 C.2 1 noname -0.0518 24 C16 -6.8532 -2.2363 -1.5109 C.2 1 noname -0.0518 25 C17 -6.2090 0.5570 -1.1779 C.2 1 noname -0.0591 26 C18 -5.0383 -14.1999 -6.3381 C.2 1 noname -0.0591 27 C19 -7.8440 -1.3503 -0.9802 C.2 1 noname -0.0591 28 C20 -3.2069 -15.1804 -5.1212 C.2 1 noname -0.0591 29 C21 -4.0779 -15.1957 -6.2044 C.2 1 noname -0.0613 30 C22 -7.4925 0.0235 -0.8186 C.2 1 noname -0.0613 31 H1 -4.8035 -3.7585 -2.0373 H 1 noname 0.0534 32 H2 -5.3224 -12.1914 -2.8204 H 1 noname 0.0534 33 H3 -2.9558 -3.2389 -0.9914 H 1 noname 0.0456 34 H4 -2.8415 -1.5677 -1.6897 H 1 noname 0.0456 35 H5 -3.5000 -11.9128 -1.3398 H 1 noname 0.0456 36 H6 -2.8269 -13.2519 -2.2806 H 1 noname 0.0456 37 H7 -4.8134 -10.2102 -4.2590 H 1 noname 0.1331 38 H8 -5.0478 -2.3826 -4.4816 H 1 noname 0.1331 39 H9 -2.5242 -10.3013 -0.9658 H 1 noname 0.0445 40 H10 -0.9758 -10.9148 -1.0847 H 1 noname 0.0445 41 H11 -0.5203 -4.1786 -3.5160 H 1 noname 0.0445 42 H12 -0.5751 -3.5666 -1.8722 H 1 noname 0.0445 43 H13 -2.0100 -6.0470 -2.6936 H 1 noname 0.0402 44 H14 -2.0070 -5.3533 -1.0897 H 1 noname 0.0402 45 H15 -1.9494 -8.3566 -2.4327 H 1 noname 0.0402 46 H16 -0.4091 -9.0876 -2.7794 H 1 noname 0.0402 47 H17 -5.8326 -12.4579 -5.4867 H 1 noname 0.0626 48 H18 -4.3283 0.0126 -2.0011 H 1 noname 0.0626 49 H19 -2.6573 -14.1579 -3.3769 H 1 noname 0.0626 50 H20 -7.0763 -3.2236 -1.6370 H 1 noname 0.0626 51 H21 -5.6775 -14.2112 -7.1329 H 1 noname 0.0622 52 H22 -5.9960 1.5464 -1.0507 H 1 noname 0.0622 53 H23 -2.5021 -15.9111 -5.0231 H 1 noname 0.0622 54 H24 -8.7715 -1.6898 -0.7257 H 1 noname 0.0622 55 H25 -4.0122 -15.9378 -6.9011 H 1 noname 0.0622 56 H26 -8.1886 0.6585 -0.4280 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 19 1 3 2 20 1 4 3 16 2 5 4 15 2 6 5 12 1 7 5 14 1 8 5 16 1 9 6 11 1 10 6 13 1 11 6 15 1 12 7 10 1 13 7 16 1 14 7 37 1 15 8 9 1 16 8 15 1 17 8 38 1 18 9 11 1 19 9 17 1 20 9 31 1 21 10 12 1 22 10 18 1 23 10 32 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 20 1 29 13 41 1 30 13 42 1 31 14 19 1 32 14 39 1 33 14 40 1 34 17 22 2 35 17 24 1 36 18 21 2 37 18 23 1 38 19 45 1 39 19 46 1 40 20 43 1 41 20 44 1 42 21 26 1 43 21 47 1 44 22 25 1 45 22 48 1 46 23 28 2 47 23 49 1 48 24 27 2 49 24 50 1 50 25 30 2 51 25 52 1 52 26 29 2 53 26 51 1 54 27 30 1 55 27 54 1 56 28 29 1 57 28 53 1 58 29 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1