@MOLECULE DB01607 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 4.4123 7.7360 -1.0236 S.3 1 noname -0.2271 2 C1 4.5129 6.1488 -0.2512 C.2 1 noname 0.0187 3 C2 2.6983 8.1636 -0.9698 C.2 1 noname 0.0114 4 C3 3.1559 5.9322 0.0405 C.2 1 noname -0.0128 5 C4 2.2540 6.9895 -0.3208 C.2 1 noname -0.0183 6 C5 2.8455 4.6025 0.6566 C.3 1 noname 0.1440 7 C6 2.4502 4.6269 2.1555 C.2 1 noname 0.1432 8 C7 1.8606 3.8462 -0.2565 C.2 1 noname 0.0497 9 O1 3.1341 3.9991 2.9925 O.2 1 noname -0.2501 10 O2 1.3674 5.3262 2.5568 O.3 1 noname -0.2144 11 O3 1.4314 4.3904 -1.2968 O.2 1 noname -0.2902 12 N1 1.4252 2.4881 0.0927 N.3 1 noname -0.0650 13 C8 0.4297 2.1625 -0.9458 C.3 1 noname 0.1135 14 C9 -1.0366 2.3917 -0.5311 C.2 1 noname 0.0603 15 C10 0.0120 0.6976 -1.0637 C.3 1 noname 0.0887 16 O4 -1.6881 3.4084 -0.2077 O.2 1 noname -0.2864 17 N2 -1.3869 0.9548 -0.6589 N.3 1 noname -0.0432 18 S2 0.6745 -0.4997 0.1644 S.3 1 noname -0.1316 19 C11 -1.7069 0.4019 0.7092 C.3 1 noname 0.1181 20 C12 -0.8445 -0.8019 1.1683 C.3 1 noname 0.0376 21 C13 -3.1791 -0.0179 0.8026 C.2 1 noname 0.1448 22 C14 -0.5116 -0.6535 2.6543 C.3 1 noname -0.0486 23 C15 -1.5348 -2.1187 0.8070 C.3 1 noname -0.0486 24 O5 -3.9289 0.5163 1.6482 O.2 1 noname -0.2489 25 O6 -3.6652 -0.9643 -0.0284 O.3 1 noname -0.2134 26 H1 5.2850 5.4227 0.0033 H 1 noname 0.0742 27 H2 2.0482 8.9837 -1.2745 H 1 noname 0.0739 28 H3 1.1918 6.8974 -0.0939 H 1 noname 0.0634 29 H4 3.7967 4.0710 0.6835 H 1 noname 0.0556 30 H5 1.3367 5.3460 3.5161 H 1 noname 0.2213 31 H6 1.7364 1.9145 0.8636 H 1 noname 0.1319 32 H7 0.9549 2.7003 -1.7351 H 1 noname 0.0592 33 H8 0.1992 0.3893 -2.0922 H 1 noname 0.0611 34 H9 -1.4775 1.2497 1.3548 H 1 noname 0.0595 35 H10 -0.4107 -1.6411 3.1044 H 1 noname 0.0245 36 H11 0.4251 -0.1069 2.7640 H 1 noname 0.0245 37 H12 -1.3118 -0.1069 3.1531 H 1 noname 0.0245 38 H13 -1.8115 -2.6463 1.7197 H 1 noname 0.0245 39 H14 -2.4306 -1.9106 0.2218 H 1 noname 0.0245 40 H15 -0.8542 -2.7371 0.2218 H 1 noname 0.0245 41 H16 -4.0349 -1.6842 0.4880 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 6 4 1 6 4 5 1 7 6 7 1 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 2 12 8 12 1 13 13 12 1 14 13 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 15 17 1 20 17 19 1 21 18 20 1 22 19 21 1 23 19 20 1 24 20 22 1 25 20 23 1 26 21 24 2 27 21 25 1 28 2 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 10 30 1 33 12 31 1 34 13 32 1 35 15 33 1 36 19 34 1 37 22 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 25 41 1 @SUBSTRUCTURE 1 noname 1