@MOLECULE 71314108 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6313 -0.7551 -27.9798 S 1 noname -0.0960 2 S2 -4.4599 -6.2468 -13.3566 S 1 noname -0.0902 3 O1 -0.8734 -1.0698 -29.3600 O.2 1 noname -0.1946 4 O2 -1.5802 0.8304 -27.7247 O.2 1 noname -0.1946 5 O3 -3.7987 -6.3694 -11.9122 O.2 1 noname -0.1941 6 O4 -5.0298 -7.6704 -13.8583 O.2 1 noname -0.1941 7 O5 3.0646 -4.4249 -22.2417 O.2 1 noname -0.2874 8 N1 -3.2569 -1.2680 -28.1446 N.3 1 noname 0.1038 9 N2 -5.7664 -5.1391 -13.2236 N.3 1 noname 0.1041 10 N3 0.9839 -3.5566 -23.6417 N.3 1 noname 0.0187 11 N4 0.2744 -3.8969 -22.6616 N.2 1 noname -0.2604 12 N5 -0.5643 -5.2576 -17.3926 N.2 1 noname -0.1684 13 N6 -4.1238 0.7929 -28.8814 N.2 1 noname -0.2440 14 N7 -7.8672 -4.3976 -12.3866 N.2 1 noname -0.2440 15 N8 -0.7238 -5.3023 -18.6004 N.2 1 noname -0.1684 16 C1 -0.8422 -1.6309 -26.6871 C.2 1 noname -0.0010 17 C2 -3.2722 -5.8286 -14.5543 C.2 1 noname 0.0303 18 C3 -1.0045 -3.0497 -26.6282 C.2 1 noname 0.0165 19 C4 -0.0614 -0.8565 -25.7781 C.2 1 noname 0.0165 20 C5 0.4077 -2.9499 -24.6583 C.2 1 noname 0.0088 21 C6 -0.3576 -3.7363 -25.5744 C.2 1 noname -0.0244 22 C7 0.5893 -1.5366 -24.7260 C.2 1 noname -0.0244 23 C8 -1.9537 -5.4881 -14.1707 C.2 1 noname 0.0314 24 C9 -3.7428 -6.0022 -15.8724 C.2 1 noname 0.0314 25 C10 -1.5020 -5.4474 -16.5419 C.2 1 noname 0.0389 26 C11 -1.0305 -5.2807 -15.2100 C.2 1 noname 0.0183 27 C12 -2.8386 -5.8095 -16.9165 C.2 1 noname 0.0183 28 C13 -4.0217 -0.5811 -28.9989 C.2 1 noname 0.0337 29 C14 -6.8731 -5.3509 -12.4351 C.2 1 noname 0.0337 30 C15 0.7452 -4.4105 -21.5881 C.2 1 noname 0.0760 31 C16 -4.6171 -1.2696 -30.0926 C.2 1 noname -0.0136 32 C17 0.2059 -5.1408 -19.4154 C.2 1 noname 0.0478 33 C18 -0.1677 -4.6645 -20.6171 C.2 1 noname 0.0600 34 C19 -7.0449 -6.5517 -11.7058 C.2 1 noname -0.0136 35 C20 2.1919 -4.6588 -21.3779 C.2 1 noname 0.1027 36 C21 1.5248 -5.4223 -19.1513 C.2 1 noname 0.0223 37 C22 -5.2661 -0.4515 -31.0599 C.2 1 noname -0.0408 38 C23 2.4906 -5.2036 -20.0602 C.2 1 noname 0.0512 39 C24 -8.2671 -6.7154 -11.0040 C.2 1 noname -0.0408 40 C25 -4.7496 1.6049 -29.7955 C.2 1 noname -0.0032 41 C26 -5.3292 0.9688 -30.9282 C.2 1 noname -0.0431 42 C27 -9.0725 -4.5301 -11.7160 C.2 1 noname -0.0032 43 C28 -9.2925 -5.7381 -10.9937 C.2 1 noname -0.0431 44 H1 -1.5652 -3.5479 -27.3195 H 1 noname 0.0640 45 H2 0.0237 0.1543 -25.8848 H 1 noname 0.0640 46 H3 -0.4338 -4.7483 -25.4725 H 1 noname 0.0640 47 H4 1.1635 -1.0398 -24.0448 H 1 noname 0.0640 48 H5 -3.2769 -2.2093 -28.3777 H 1 noname 0.1522 49 H6 -1.6868 -5.3978 -13.1904 H 1 noname 0.0640 50 H7 -4.7124 -6.2601 -16.0560 H 1 noname 0.0640 51 H8 -5.4196 -4.2479 -13.0612 H 1 noname 0.1522 52 H9 -0.0629 -5.0216 -15.0174 H 1 noname 0.0646 53 H10 -3.1125 -5.9200 -17.8928 H 1 noname 0.0646 54 H11 1.7325 -3.0244 -23.3296 H 1 noname 0.1559 55 H12 -4.5810 -2.2853 -30.1782 H 1 noname 0.0656 56 H13 -1.1267 -4.4963 -20.7961 H 1 noname 0.0670 57 H14 -6.3203 -7.2694 -11.6855 H 1 noname 0.0656 58 H15 1.7701 -5.7962 -18.2681 H 1 noname 0.0647 59 H16 -5.6990 -0.8930 -31.8711 H 1 noname 0.0624 60 H17 3.4288 -5.4183 -19.8283 H 1 noname 0.0665 61 H18 -8.4146 -7.5789 -10.4814 H 1 noname 0.0624 62 H19 -4.7966 2.6158 -29.6682 H 1 noname 0.0839 63 H20 -5.7899 1.5275 -31.6465 H 1 noname 0.0638 64 H21 -9.7751 -3.7911 -11.7386 H 1 noname 0.0839 65 H22 -10.1623 -5.8947 -10.4845 H 1 noname 0.0638 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 16 1 5 2 5 2 6 2 6 2 7 2 9 1 8 2 17 1 9 7 35 2 10 8 28 1 11 8 48 1 12 9 29 1 13 9 51 1 14 10 11 1 15 10 20 1 16 10 54 1 17 11 30 2 18 12 15 2 19 12 25 1 20 13 28 1 21 13 40 2 22 14 29 1 23 14 42 2 24 15 32 1 25 16 18 2 26 16 19 1 27 17 23 2 28 17 24 1 29 18 21 1 30 18 44 1 31 19 22 2 32 19 45 1 33 20 21 2 34 20 22 1 35 21 46 1 36 22 47 1 37 23 26 1 38 23 49 1 39 24 27 2 40 24 50 1 41 25 26 2 42 25 27 1 43 26 52 1 44 27 53 1 45 28 31 2 46 29 34 2 47 30 33 1 48 30 35 1 49 31 37 1 50 31 55 1 51 32 33 2 52 32 36 1 53 33 56 1 54 34 39 1 55 34 57 1 56 35 38 1 57 36 38 2 58 36 58 1 59 37 41 2 60 37 59 1 61 38 60 1 62 39 43 2 63 39 61 1 64 40 41 1 65 40 62 1 66 41 63 1 67 42 43 1 68 42 64 1 69 43 65 1 @SUBSTRUCTURE 1 noname 1