@MOLECULE DB04503 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 0.1324 -1.9168 0.3155 S 1 noname -0.1094 2 O1 0.9291 -2.7370 1.4386 O.2 1 noname -0.1966 3 O2 -1.4449 -1.9819 0.6113 O.2 1 noname -0.1966 4 N1 0.5110 -2.6674 -1.2301 N.3 1 noname 0.0168 5 C1 0.6933 -0.2454 0.2835 C.2 1 noname 0.0334 6 C2 0.0342 -4.0436 -1.2105 C.3 1 noname 0.1134 7 C3 -0.2146 -2.1029 -2.3734 C.3 1 noname 0.0175 8 C4 -0.2230 0.7797 -0.1267 C.2 1 noname 0.0274 9 C5 2.0432 0.0455 0.6676 C.2 1 noname 0.0274 10 C6 0.9001 -4.8465 -0.3520 C.2 1 noname 0.1446 11 C7 0.2387 -4.4536 -2.6646 C.3 1 noname -0.0253 12 C8 -0.0690 -3.1776 -3.4570 C.3 1 noname -0.0369 13 C9 0.2144 2.1376 -0.1439 C.2 1 noname 0.0065 14 C10 2.4921 1.4024 0.6574 C.2 1 noname 0.0065 15 O3 0.4243 -5.4281 0.6469 O.2 1 noname -0.2490 16 O4 2.2147 -4.9609 -0.6370 O.3 1 noname -0.2135 17 C11 1.5645 2.4183 0.2529 C.2 1 noname 0.0172 18 C12 1.9944 3.7401 0.2447 C.2 1 noname 0.0191 19 O5 3.1645 4.0189 0.5847 O.2 1 noname -0.2952 20 N2 1.1544 4.7155 -0.1276 N.3 1 noname -0.0686 21 C13 1.5905 6.0564 -0.1359 C.3 1 noname 0.1007 22 C14 0.4989 6.9204 -0.5757 C.2 1 noname 0.1440 23 C15 2.0241 6.4604 1.2746 C.3 1 noname -0.0184 24 O6 0.6336 7.6259 -1.5988 O.2 1 noname -0.2494 25 O7 -0.6560 6.9573 0.1224 O.3 1 noname -0.2138 26 C16 2.4973 7.9153 1.2656 C.3 1 noname 0.0355 27 C17 2.9110 8.3009 2.6116 C.2 1 noname 0.1348 28 O8 3.3348 9.4567 2.8282 O.2 1 noname -0.2559 29 O9 2.8359 7.4090 3.6223 O.3 1 noname -0.2189 30 H1 -0.9739 -4.1499 -0.8097 H 1 noname 0.0590 31 H2 -1.2648 -2.0332 -2.0898 H 1 noname 0.0445 32 H3 0.3242 -1.2106 -2.6921 H 1 noname 0.0445 33 H4 -1.2417 0.5293 -0.4226 H 1 noname 0.0639 34 H5 2.7204 -0.7557 0.9639 H 1 noname 0.0639 35 H6 1.2946 -4.6881 -2.8001 H 1 noname 0.0289 36 H7 -0.5204 -5.1955 -2.9124 H 1 noname 0.0289 37 H8 -1.0392 -3.3052 -3.9370 H 1 noname 0.0281 38 H9 0.8080 -2.9341 -4.0567 H 1 noname 0.0281 39 H10 -0.4618 2.9356 -0.4505 H 1 noname 0.0631 40 H11 3.5115 1.6549 0.9493 H 1 noname 0.0631 41 H12 2.7167 -5.0046 0.1801 H 1 noname 0.2213 42 H13 0.2181 4.4473 -0.3948 H 1 noname 0.1322 43 H14 2.4018 6.1103 -0.8619 H 1 noname 0.0578 44 H15 1.1325 6.4233 1.9006 H 1 noname 0.0293 45 H16 2.8912 5.8490 1.5245 H 1 noname 0.0293 46 H17 -0.4619 6.9511 1.0626 H 1 noname 0.2213 47 H18 3.3954 7.9656 0.6500 H 1 noname 0.0373 48 H19 1.6367 8.5399 1.0261 H 1 noname 0.0373 49 H20 2.8624 6.5182 3.2656 H 1 noname 0.2213 @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 2 15 10 16 1 16 11 12 1 17 13 17 2 18 14 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 21 20 1 23 21 22 1 24 21 23 1 25 22 24 2 26 22 25 1 27 23 26 1 28 26 27 1 29 27 28 2 30 27 29 1 31 6 30 1 32 7 31 1 33 7 32 1 34 8 33 1 35 9 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 13 39 1 41 14 40 1 42 16 41 1 43 20 42 1 44 21 43 1 45 23 44 1 46 23 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 29 49 1 @SUBSTRUCTURE 1 noname 1