@MOLECULE DB03692 65 64 1 SMALL USER_CHARGES @ATOM 1 S1 6.5591 -3.5181 -0.0580 S 1 noname 0.0316 2 O1 6.1737 -4.5187 -1.2320 O.2 1 noname -0.1594 3 O2 7.8168 -4.0865 0.7315 O.2 1 noname -0.1594 4 O3 6.9392 -2.0055 -0.7090 O.3 1 noname -0.1332 5 C1 5.1668 -3.3528 1.0708 C.3 1 noname 0.0824 6 C2 7.3013 -2.1551 -2.0739 C.3 1 noname 0.0948 7 C3 4.2722 -2.1996 0.6118 C.3 1 noname -0.0346 8 C4 7.6454 -0.7858 -2.6633 C.3 1 noname 0.1167 9 C5 3.0888 -2.0591 1.5712 C.3 1 noname -0.0520 10 N1 8.0183 -0.9398 -4.0685 N.3 1 noname -0.3174 11 C6 8.7624 -0.2046 -1.9242 C.2 1 noname 0.1449 12 C7 2.1942 -0.9058 1.1122 C.3 1 noname -0.0532 13 O4 8.6203 0.8881 -1.3340 O.2 1 noname -0.2488 14 O5 9.9487 -0.8473 -1.8783 O.3 1 noname -0.2134 15 C8 1.0107 -0.7653 2.0717 C.3 1 noname -0.0533 16 C9 0.1161 0.3879 1.6126 C.3 1 noname -0.0533 17 C10 -1.0673 0.5284 2.5721 C.3 1 noname -0.0533 18 C11 -1.9619 1.6816 2.1131 C.3 1 noname -0.0533 19 C12 -3.1454 1.8221 3.0725 C.3 1 noname -0.0533 20 C13 -4.0400 2.9753 2.6135 C.3 1 noname -0.0533 21 C14 -5.2234 3.1158 3.5729 C.3 1 noname -0.0533 22 C15 -6.1180 4.2690 3.1139 C.3 1 noname -0.0533 23 C16 -7.3015 4.4095 4.0734 C.3 1 noname -0.0533 24 C17 -8.1960 5.5628 3.6143 C.3 1 noname -0.0535 25 C18 -9.3795 5.7033 4.5738 C.3 1 noname -0.0561 26 C19 -10.2741 6.8565 4.1148 C.3 1 noname -0.0654 27 H1 4.5258 -4.2305 0.9880 H 1 noname 0.0487 28 H2 5.5275 -3.0315 2.0480 H 1 noname 0.0487 29 H3 8.2091 -2.7585 -2.0694 H 1 noname 0.0608 30 H4 6.4052 -2.5225 -2.5739 H 1 noname 0.0608 31 H5 4.8622 -1.2877 0.7042 H 1 noname 0.0280 32 H6 3.8605 -2.4866 -0.3558 H 1 noname 0.0280 33 H7 6.8046 -0.0944 -2.6069 H 1 noname 0.0597 34 H8 2.4988 -2.9709 1.4789 H 1 noname 0.0267 35 H9 3.5005 -1.7720 2.5388 H 1 noname 0.0267 36 H10 7.3017 -0.9930 -4.7782 H 1 noname 0.1192 37 H11 8.9925 -0.9930 -4.3295 H 1 noname 0.1192 38 H12 2.7841 0.0060 1.2046 H 1 noname 0.0266 39 H13 1.7825 -1.1929 0.1446 H 1 noname 0.0266 40 H14 10.2028 -0.9850 -0.9628 H 1 noname 0.2213 41 H15 0.4208 -1.6772 1.9793 H 1 noname 0.0266 42 H16 1.4224 -0.4783 3.0392 H 1 noname 0.0266 43 H17 0.7061 1.2998 1.7050 H 1 noname 0.0266 44 H18 -0.2956 0.1008 0.6451 H 1 noname 0.0266 45 H19 -1.6573 -0.3835 2.4797 H 1 noname 0.0266 46 H20 -0.6556 0.8154 3.5397 H 1 noname 0.0266 47 H21 -1.3720 2.5935 2.2054 H 1 noname 0.0266 48 H22 -2.3736 1.3945 1.1455 H 1 noname 0.0266 49 H23 -3.7353 0.9102 2.9801 H 1 noname 0.0266 50 H24 -2.7337 2.1092 4.0401 H 1 noname 0.0266 51 H25 -3.4500 3.8872 2.7059 H 1 noname 0.0266 52 H26 -4.4517 2.6883 1.6459 H 1 noname 0.0266 53 H27 -5.8134 2.2039 3.4806 H 1 noname 0.0266 54 H28 -4.8117 3.4029 4.5405 H 1 noname 0.0266 55 H29 -5.5280 5.1809 3.2063 H 1 noname 0.0266 56 H30 -6.5297 3.9820 2.1463 H 1 noname 0.0266 57 H31 -7.8914 3.4977 3.9810 H 1 noname 0.0266 58 H32 -6.8897 4.6966 5.0409 H 1 noname 0.0266 59 H33 -7.6061 6.4746 3.7067 H 1 noname 0.0266 60 H34 -8.6078 5.2757 2.6468 H 1 noname 0.0266 61 H35 -9.9695 4.7914 4.4814 H 1 noname 0.0264 62 H36 -8.9678 5.9903 5.5414 H 1 noname 0.0264 63 H37 -10.6755 7.3740 4.9861 H 1 noname 0.0230 64 H38 -9.6888 7.5540 3.5156 H 1 noname 0.0230 65 H39 -11.0952 6.4630 3.5156 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 11 13 2 13 11 14 1 14 12 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 5 27 1 27 5 28 1 28 6 29 1 29 6 30 1 30 7 31 1 31 7 32 1 32 8 33 1 33 9 34 1 34 9 35 1 35 10 36 1 36 10 37 1 37 12 38 1 38 12 39 1 39 14 40 1 40 15 41 1 41 15 42 1 42 16 43 1 43 16 44 1 44 17 45 1 45 17 46 1 46 18 47 1 47 18 48 1 48 19 49 1 49 19 50 1 50 20 51 1 51 20 52 1 52 21 53 1 53 21 54 1 54 22 55 1 55 22 56 1 56 23 57 1 57 23 58 1 58 24 59 1 59 24 60 1 60 25 61 1 61 25 62 1 62 26 63 1 63 26 64 1 64 26 65 1 @SUBSTRUCTURE 1 noname 1