@MOLECULE DB01901 77 78 1 SMALL USER_CHARGES @ATOM 1 S1 -0.7767 -4.0934 3.3196 S 1 noname 0.0219 2 O1 -1.1178 -3.0000 4.4224 O.2 1 noname -0.1285 3 O2 0.3939 -5.0311 3.8473 O.2 1 noname -0.1285 4 O3 -0.2849 -3.3247 1.8972 O.3 1 noname -0.0994 5 O4 -2.1503 -5.0278 3.0090 O.3 1 noname -0.1166 6 C1 -1.4155 -3.0793 1.0773 C.3 1 noname 0.1646 7 C2 -1.0079 -2.3652 -0.2579 C.3 1 noname 0.1922 8 C3 -2.2055 -4.4015 0.8233 C.3 1 noname 0.1468 9 O5 -1.8640 -2.7960 -1.3631 O.3 1 noname -0.3409 10 O6 0.3768 -2.6587 -0.6315 O.3 1 noname -0.3127 11 O7 -3.5704 -4.0361 0.6965 O.3 1 noname -0.1010 12 C4 -1.8040 -5.1685 -0.4681 C.3 1 noname 0.1425 13 C5 -1.7005 -4.2082 -1.7024 C.3 1 noname 0.1168 14 C6 0.9994 -1.9183 -1.7333 C.3 1 noname 0.2283 15 S2 -4.0877 -3.2869 2.1203 S 1 noname 0.0213 16 O8 -0.5459 -5.7992 -0.2792 O.3 1 noname -0.1011 17 C7 -2.6986 -4.5549 -2.8007 C.3 1 noname 0.1014 18 O9 2.4042 -2.1918 -1.7556 O.3 1 noname -0.3366 19 C8 1.0109 -0.3880 -1.5587 C.3 1 noname 0.1699 20 C9 0.6468 -2.3219 -3.1814 C.3 1 noname 0.1293 21 O10 -4.4979 -1.7827 1.8089 O.2 1 noname -0.1286 22 O11 -5.3430 -4.0685 2.7046 O.2 1 noname -0.1286 23 O12 -2.8346 -3.3059 3.2542 O.3 1 noname -0.1167 24 S3 -0.6493 -6.8879 1.0093 S 1 noname 0.0213 25 O13 -2.4466 -3.7477 -3.9414 O.3 1 noname -0.1054 26 C10 2.9859 -1.4142 -0.7213 C.3 1 noname 0.1173 27 O14 -0.2274 0.0347 -1.0071 O.3 1 noname -0.0991 28 C11 2.1258 -0.1499 -0.5463 C.3 1 noname 0.1451 29 O15 1.0160 -3.6758 -3.3987 O.3 1 noname -0.1034 30 O16 -0.6121 -8.3759 0.4502 O.2 1 noname -0.1286 31 O17 0.5779 -6.6611 1.9945 O.2 1 noname -0.1286 32 O18 -2.0965 -6.6361 1.8448 O.3 1 noname -0.1167 33 S4 -3.5534 -4.1322 -5.1592 S 1 noname 0.0198 34 C12 2.9848 -2.2161 0.5817 C.3 1 noname 0.1014 35 S5 -0.2149 1.7138 -0.8155 S 1 noname 0.0220 36 O19 2.8783 0.9914 -0.9306 O.3 1 noname -0.1010 37 S6 0.6300 -4.1176 -4.9835 S 1 noname 0.0205 38 O20 -2.7704 -4.6474 -6.4436 O.2 1 noname -0.1289 39 O21 -4.3970 -2.8383 -5.5365 O.2 1 noname -0.1289 40 O22 -4.5957 -5.3442 -4.6110 O.3 1 noname -0.1169 41 O23 3.7372 -3.4074 0.4050 O.3 1 noname -0.1054 42 O24 0.0920 2.0716 0.7030 O.2 1 noname -0.1284 43 O25 -1.6338 2.3044 -1.2229 O.2 1 noname -0.1284 44 O26 0.9797 2.3848 -1.8049 O.3 1 noname -0.1166 45 S7 4.1141 1.2553 0.1915 S 1 noname 0.0213 46 O27 1.8046 -3.6732 -5.9587 O.2 1 noname -0.1288 47 O28 0.4428 -5.6945 -5.0635 O.2 1 noname -0.1288 48 O29 -0.8055 -3.3557 -5.4470 O.3 1 noname -0.1168 49 S8 3.7361 -4.2931 1.8442 S 1 noname 0.0198 50 O30 5.5224 1.0018 -0.5017 O.2 1 noname -0.1286 51 O31 4.0434 2.7550 0.7149 O.2 1 noname -0.1286 52 O32 3.9283 0.1947 1.4941 O.3 1 noname -0.1167 53 O33 5.2238 -4.4168 2.3916 O.2 1 noname -0.1289 54 O34 3.1490 -5.7455 1.5723 O.2 1 noname -0.1289 55 O35 2.7777 -3.5037 2.9908 O.3 1 noname -0.1169 56 H1 -2.5479 -5.2983 3.8398 H 1 noname 0.2408 57 H2 -2.0102 -2.4008 1.6889 H 1 noname 0.0707 58 H3 -1.0989 -1.2844 -0.1501 H 1 noname 0.0953 59 H4 -2.0791 -5.0729 1.6726 H 1 noname 0.0683 60 H5 -2.5120 -5.9772 -0.6495 H 1 noname 0.0681 61 H6 -0.6831 -4.2927 -2.0845 H 1 noname 0.0658 62 H7 -2.5057 -5.5793 -3.1194 H 1 noname 0.0615 63 H8 -3.6921 -4.2697 -2.4547 H 1 noname 0.0615 64 H9 1.1003 0.1883 -2.4795 H 1 noname 0.0711 65 H10 -0.4379 -2.2990 -3.2866 H 1 noname 0.0645 66 H11 1.2724 -1.7407 -3.8588 H 1 noname 0.0645 67 H12 -3.2046 -3.3003 4.1400 H 1 noname 0.2408 68 H13 4.0057 -1.1914 -1.0350 H 1 noname 0.0658 69 H14 1.8044 0.0833 0.4687 H 1 noname 0.0682 70 H15 -1.9297 -6.6651 2.7897 H 1 noname 0.2408 71 H16 3.5247 -1.6400 1.3331 H 1 noname 0.0615 72 H17 1.9634 -2.5434 0.7759 H 1 noname 0.0615 73 H18 -4.6017 -5.3511 -3.6511 H 1 noname 0.2408 74 H19 1.6679 2.7713 -1.2584 H 1 noname 0.2408 75 H20 -1.2966 -3.0951 -4.6644 H 1 noname 0.2408 76 H21 3.9733 -0.7108 1.1784 H 1 noname 0.2408 77 H22 3.0702 -3.7446 3.8728 H 1 noname 0.2408 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 14 10 1 14 11 15 1 15 12 16 1 16 12 13 1 17 13 17 1 18 14 18 1 19 14 19 1 20 14 20 1 21 15 21 2 22 15 22 2 23 15 23 1 24 16 24 1 25 17 25 1 26 18 26 1 27 19 27 1 28 19 28 1 29 20 29 1 30 24 30 2 31 24 31 2 32 24 32 1 33 25 33 1 34 26 34 1 35 26 28 1 36 27 35 1 37 28 36 1 38 29 37 1 39 33 38 2 40 33 39 2 41 33 40 1 42 34 41 1 43 35 42 2 44 35 43 2 45 35 44 1 46 36 45 1 47 37 46 2 48 37 47 2 49 37 48 1 50 41 49 1 51 45 50 2 52 45 51 2 53 45 52 1 54 49 53 2 55 49 54 2 56 49 55 1 57 5 56 1 58 6 57 1 59 7 58 1 60 8 59 1 61 12 60 1 62 13 61 1 63 17 62 1 64 17 63 1 65 19 64 1 66 20 65 1 67 20 66 1 68 23 67 1 69 26 68 1 70 28 69 1 71 32 70 1 72 34 71 1 73 34 72 1 74 40 73 1 75 44 74 1 76 48 75 1 77 52 76 1 78 55 77 1 @SUBSTRUCTURE 1 noname 1