@MOLECULE 172271 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.0522 4.1711 0.1763 S 1 noname -0.0320 2 O1 2.8548 4.0873 1.5463 O.2 1 noname -0.1968 3 O2 2.9499 4.8917 -0.9206 O.2 1 noname -0.1968 4 C1 1.6577 2.5743 -0.3596 C.2 1 noname 0.0153 5 C2 0.5379 5.1119 0.4247 C.3 1 noname 0.0505 6 C3 2.2806 1.4659 0.2948 C.2 1 noname 0.0169 7 C4 0.7306 2.4311 -1.4284 C.2 1 noname 0.0169 8 C5 1.9361 0.1498 -0.1690 C.2 1 noname -0.0217 9 C6 0.4248 1.1120 -1.8480 C.2 1 noname -0.0217 10 C7 0.9980 -0.0822 -1.2550 C.2 1 noname -0.0056 11 C8 0.6284 -1.4382 -1.7496 C.2 1 noname -0.0058 12 C9 -0.3139 -1.7069 -2.8408 C.2 1 noname 0.0125 13 C10 1.2277 -2.6025 -1.1253 C.2 1 noname -0.0216 14 C11 -0.9507 -0.7986 -3.5199 C.1 1 noname -0.0198 15 C12 -0.6287 -3.0239 -3.2723 C.2 1 noname 0.0202 16 C13 0.8871 -3.8973 -1.5834 C.2 1 noname -0.0097 17 C14 -1.4571 0.1425 -4.0567 C.1 1 noname -0.0302 18 N1 -0.0066 -4.0474 -2.6145 N.2 1 noname -0.2602 19 C15 -1.5684 -3.2706 -4.3621 C.3 1 noname 0.0381 20 C16 -1.9256 1.2361 -4.5552 C.2 1 noname -0.0362 21 C17 -1.2746 1.8591 -5.6538 C.2 1 noname 0.0136 22 C18 -3.1411 1.7995 -4.0521 C.2 1 noname -0.0279 23 N2 -1.8940 2.9460 -6.2262 N.2 1 noname -0.2744 24 C19 0.0038 1.3643 -6.1563 C.3 1 noname 0.0383 25 C20 -3.7657 2.9284 -4.6603 C.2 1 noname -0.0443 26 C21 -3.0926 3.4743 -5.7830 C.2 1 noname 0.0140 27 N3 -3.6279 4.5211 -6.4260 N.3 1 noname -0.1210 28 H1 0.3527 5.2270 1.4927 H 1 noname 0.0430 29 H2 0.6416 6.0952 -0.0341 H 1 noname 0.0430 30 H3 -0.2977 4.5833 -0.0341 H 1 noname 0.0430 31 H4 2.9868 1.6175 1.1111 H 1 noname 0.0639 32 H5 0.2729 3.2971 -1.9065 H 1 noname 0.0639 33 H6 2.4038 -0.7040 0.3213 H 1 noname 0.0629 34 H7 -0.2866 1.0111 -2.6677 H 1 noname 0.0629 35 H8 1.9394 -2.5036 -0.3057 H 1 noname 0.0645 36 H9 1.3194 -4.7921 -1.1356 H 1 noname 0.0839 37 H10 -1.6889 -4.3449 -4.5018 H 1 noname 0.0296 38 H11 -2.5330 -2.8255 -4.1180 H 1 noname 0.0296 39 H12 -1.1849 -2.8255 -5.2803 H 1 noname 0.0296 40 H13 -3.6079 1.3528 -3.1742 H 1 noname 0.0637 41 H14 0.6518 1.1135 -5.3165 H 1 noname 0.0296 42 H15 -0.1643 0.4750 -6.7638 H 1 noname 0.0296 43 H16 0.4782 2.1350 -6.7638 H 1 noname 0.0296 44 H17 -4.7007 3.3484 -4.2896 H 1 noname 0.0656 45 H18 -3.0508 5.3138 -6.6683 H 1 noname 0.1257 46 H19 -4.6084 4.5174 -6.6683 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 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 3 18 15 18 2 19 15 19 1 20 16 18 1 21 17 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 13 35 1 38 16 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 22 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 27 45 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1