@MOLECULE DB07022 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 8.0339 -3.5007 -0.6568 S 1 noname -0.0409 2 O1 8.6547 -2.7386 0.5930 O.2 1 noname -0.1674 3 O2 8.2058 -5.0691 -0.4601 O.2 1 noname -0.1674 4 O3 8.8342 -3.0186 -2.0650 O.3 1 noname -0.1377 5 C1 6.3522 -3.1170 -0.7891 C.2 1 noname 0.0429 6 C2 10.2375 -3.0742 -1.8546 C.3 1 noname 0.0726 7 C3 5.7989 -2.1302 0.0185 C.2 1 noname 0.0685 8 C4 5.5544 -3.7954 -1.7030 C.2 1 noname 0.0436 9 C5 10.9620 -2.6377 -3.1296 C.3 1 noname -0.0044 10 C6 4.4477 -1.8219 -0.0878 C.2 1 noname 0.0187 11 C7 4.2032 -3.4871 -1.8093 C.2 1 noname -0.0163 12 C8 12.4740 -2.6977 -2.9029 C.3 1 noname 0.0454 13 C9 3.8943 -0.8352 0.7198 C.2 1 noname 0.0881 14 C10 3.6498 -2.5003 -1.0017 C.2 1 noname 0.0247 15 O4 13.1464 -2.2926 -4.0861 O.3 1 noname -0.3961 16 O5 4.6118 -0.2251 1.5417 O.2 1 noname -0.2773 17 N1 2.5917 -0.5379 0.6173 N.3 1 noname -0.1361 18 C11 2.0583 0.4133 1.3959 C.2 1 noname -0.0079 19 C12 0.9784 1.1601 0.9397 C.2 1 noname -0.0138 20 C13 2.5849 0.6533 2.6597 C.2 1 noname -0.0316 21 C14 0.4250 2.1469 1.7473 C.2 1 noname -0.0327 22 C15 0.4518 0.9202 -0.3242 C.2 1 noname -0.0156 23 C16 2.0315 1.6400 3.4673 C.2 1 noname -0.0492 24 C17 -0.6549 2.8937 1.2911 C.2 1 noname -0.0373 25 C18 0.9516 2.3868 3.0111 C.2 1 noname -0.0473 26 C19 -0.6282 1.6670 -0.7804 C.2 1 noname -0.0192 27 C20 -1.1815 2.6537 0.0273 C.2 1 noname -0.0316 28 C21 -1.1434 1.4322 -2.0169 C.2 1 noname -0.0759 29 N2 -2.1340 2.1172 -2.4354 N.2 1 noname -0.2745 30 N3 -0.6219 0.5022 -2.7780 N.3 1 noname -0.1373 31 H1 10.4447 -2.3368 -1.0792 H 1 noname 0.0586 32 H2 10.4639 -4.1262 -1.6809 H 1 noname 0.0586 33 H3 6.4245 -1.5982 0.7352 H 1 noname 0.0647 34 H4 5.9883 -4.5692 -2.3363 H 1 noname 0.0639 35 H5 10.7287 -3.3793 -3.8936 H 1 noname 0.0314 36 H6 10.7095 -1.5899 -3.2919 H 1 noname 0.0314 37 H7 3.5775 -4.0191 -2.5260 H 1 noname 0.0623 38 H8 12.7326 -1.9517 -2.1515 H 1 noname 0.0564 39 H9 12.7518 -3.7411 -2.7532 H 1 noname 0.0564 40 H10 2.5902 -2.2586 -1.0851 H 1 noname 0.0630 41 H11 13.4255 -3.0688 -4.5773 H 1 noname 0.2100 42 H12 2.0120 -1.0309 -0.0468 H 1 noname 0.1374 43 H13 3.4317 0.0676 3.0174 H 1 noname 0.0639 44 H14 0.8857 0.1464 -0.9575 H 1 noname 0.0637 45 H15 2.4445 1.8282 4.4583 H 1 noname 0.0623 46 H16 -1.0888 3.6675 1.9244 H 1 noname 0.0629 47 H17 0.5177 3.1606 3.6444 H 1 noname 0.0629 48 H18 -2.0284 3.2394 -0.3305 H 1 noname 0.0630 49 H19 -2.6526 2.4759 -1.6464 H 1 noname 0.1888 50 H20 -1.1838 -0.2841 -3.0714 H 1 noname 0.1257 51 H21 0.3420 0.5716 -3.0714 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 1 13 10 14 2 14 11 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 17 18 1 19 18 19 1 20 18 20 2 21 19 21 1 22 19 22 2 23 20 23 1 24 21 24 2 25 21 25 1 26 22 26 1 27 23 25 2 28 24 27 1 29 26 28 1 30 26 27 2 31 28 29 2 32 28 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 20 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 27 48 1 51 29 49 1 52 30 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1