@MOLECULE DB07049 56 58 1 SMALL USER_CHARGES @ATOM 1 S1 -0.6656 -0.5821 -3.4275 S 1 noname -0.1156 2 O1 -0.2353 -1.5950 -4.5751 O.2 1 noname -0.1974 3 O2 0.6225 -0.1199 -2.6181 O.2 1 noname -0.1974 4 N1 -1.7734 -1.3658 -2.3513 N.3 1 noname 0.0114 5 C1 -1.4289 0.8000 -4.1347 C.2 1 noname 0.0113 6 C2 -1.0095 -2.0889 -1.2900 C.3 1 noname 0.0381 7 C3 -2.8067 -2.1219 -3.1546 C.3 1 noname 0.0300 8 C4 -2.0485 1.7431 -3.3231 C.2 1 noname 0.0120 9 C5 -1.4226 0.9674 -5.5146 C.2 1 noname 0.0120 10 C6 -1.8846 -3.1353 -0.5068 C.3 1 noname 0.0199 11 C7 -0.4221 -1.0762 -0.3049 C.3 1 noname -0.0469 12 C8 -3.1690 -3.5338 -2.6019 C.3 1 noname 0.0173 13 C9 -2.6618 2.8536 -3.8913 C.2 1 noname -0.0374 14 C10 -2.0359 2.0778 -6.0828 C.2 1 noname -0.0374 15 N2 -3.1304 -3.5451 -1.1405 N.3 1 noname -0.1294 16 C11 -2.6555 3.0209 -5.2711 C.2 1 noname -0.0234 17 C12 -4.2743 -3.8297 -0.3927 C.2 1 noname 0.0016 18 C13 -3.2996 4.1873 -5.8680 C.3 1 noname 0.0199 19 C14 -4.2743 -4.8143 0.6584 C.2 1 noname -0.0384 20 C15 -5.4897 -3.0973 -0.6693 C.2 1 noname -0.0384 21 C16 -4.7636 3.8622 -6.1709 C.3 1 noname -0.0561 22 C17 -3.2299 5.3636 -4.8920 C.3 1 noname -0.0561 23 C18 -2.5804 4.5586 -7.1663 C.3 1 noname -0.0561 24 C19 -5.4450 -5.0651 1.4327 C.2 1 noname 0.0245 25 C20 -6.6721 -3.3330 0.0848 C.2 1 noname 0.0245 26 C21 -6.6222 -4.3160 1.1329 C.2 1 noname -0.0001 27 N3 -7.6979 -4.5321 1.8394 N.2 1 noname -0.0223 28 O3 -8.4626 -3.6709 2.0145 O.2 1 noname -0.1453 29 O4 -7.9104 -5.6769 2.3341 O.3 1 noname -0.1453 30 H1 -0.2149 -2.6098 -1.8242 H 1 noname 0.0492 31 H2 -3.7149 -1.5239 -3.0787 H 1 noname 0.0458 32 H3 -2.3422 -2.2864 -4.1268 H 1 noname 0.0458 33 H4 -2.0534 1.6118 -2.2410 H 1 noname 0.0639 34 H5 -0.9368 0.2278 -6.1511 H 1 noname 0.0639 35 H6 -1.3049 -4.0571 -0.4584 H 1 noname 0.0451 36 H7 -2.2111 -2.6479 0.4119 H 1 noname 0.0451 37 H8 -0.6146 -1.4081 0.7154 H 1 noname 0.0247 38 H9 0.6532 -0.9962 -0.4641 H 1 noname 0.0247 39 H10 -0.8864 -0.1030 -0.4641 H 1 noname 0.0247 40 H11 -4.2078 -3.7343 -2.8644 H 1 noname 0.0448 41 H12 -2.3847 -4.2224 -2.9163 H 1 noname 0.0448 42 H13 -3.1476 3.5931 -3.2548 H 1 noname 0.0626 43 H14 -2.0310 2.2091 -7.1649 H 1 noname 0.0626 44 H15 -3.3687 -5.3820 0.8724 H 1 noname 0.0640 45 H16 -5.5151 -2.3513 -1.4636 H 1 noname 0.0640 46 H17 -5.3100 3.7408 -5.2356 H 1 noname 0.0239 47 H18 -5.2050 4.6758 -6.7466 H 1 noname 0.0239 48 H19 -4.8190 2.9382 -6.7466 H 1 noname 0.0239 49 H20 -3.2521 4.9886 -3.8688 H 1 noname 0.0239 50 H21 -2.3055 5.9174 -5.0560 H 1 noname 0.0239 51 H22 -4.0823 6.0228 -5.0560 H 1 noname 0.0239 52 H23 -2.2888 3.6498 -7.6928 H 1 noname 0.0239 53 H24 -3.2485 5.1452 -7.7969 H 1 noname 0.0239 54 H25 -1.6915 5.1452 -6.9344 H 1 noname 0.0239 55 H26 -5.4401 -5.8078 2.2306 H 1 noname 0.0647 56 H27 -7.5853 -2.7793 -0.1331 H 1 noname 0.0647 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 20 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 14 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 23 54 1 57 24 55 1 58 25 56 1 @SUBSTRUCTURE 1 noname 1