@MOLECULE DB06712 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7666 -4.9376 6.9644 O.2 1 noname -0.1447 2 N1 -0.9754 -4.8683 5.8156 N.2 1 noname -0.0153 3 O2 -1.4252 -5.9705 5.3410 O.3 1 noname -0.1447 4 C1 -0.7605 -3.7489 5.0750 C.2 1 noname 0.0366 5 C2 -1.1030 -3.7382 3.6836 C.2 1 noname 0.0336 6 C3 -0.1721 -2.5456 5.6118 C.2 1 noname 0.0264 7 C4 -0.7803 -2.6370 2.8345 C.2 1 noname -0.0213 8 C5 0.1241 -1.3959 4.8242 C.2 1 noname -0.0315 9 C6 -0.1700 -1.4858 3.4318 C.2 1 noname -0.0193 10 C7 -1.1795 -2.7374 1.3843 C.3 1 noname 0.0496 11 C8 -0.1797 -3.3962 0.4545 C.2 1 noname 0.1075 12 C9 -1.9103 -1.5317 0.8437 C.2 1 noname 0.0740 13 C10 -0.0813 -2.8721 -0.7969 C.2 1 noname 0.0176 14 C11 0.5684 -4.5255 0.8878 C.2 1 noname 0.1157 15 C12 -1.6508 -1.1513 -0.4416 C.2 1 noname -0.0473 16 C13 -2.8279 -0.8756 1.6827 C.2 1 noname 0.1075 17 N2 -0.7890 -1.8109 -1.1935 N.3 1 noname -0.0168 18 C14 0.6205 -3.3212 -1.7636 C.1 1 noname 0.0748 19 O3 0.0345 -5.3663 1.6413 O.2 1 noname -0.2552 20 O4 1.8742 -4.9105 0.6811 O.3 1 noname -0.2080 21 C15 -2.2295 -0.0713 -1.2129 C.3 1 noname -0.0288 22 O5 -3.4988 -1.4658 2.5591 O.2 1 noname -0.2565 23 O6 -2.9709 0.4676 1.6267 O.3 1 noname -0.2047 24 N3 1.2457 -3.6764 -2.6617 N.1 1 noname -0.1769 25 C16 2.9426 -4.4392 -0.1286 C.3 1 noname 0.0457 26 C17 -3.9011 1.1188 2.4793 C.3 1 noname 0.0620 27 C18 -3.1625 2.1200 3.3699 C.3 1 noname -0.0383 28 C19 -4.9385 1.8583 1.6321 C.3 1 noname -0.0383 29 H1 -1.6255 -4.5947 3.2577 H 1 noname 0.0650 30 H2 0.0625 -2.5026 6.6754 H 1 noname 0.0647 31 H3 0.5529 -0.4952 5.2635 H 1 noname 0.0623 32 H4 0.0829 -0.6372 2.7962 H 1 noname 0.0625 33 H5 -1.9621 -3.4957 1.4082 H 1 noname 0.0457 34 H6 -0.6622 -1.4802 -2.1393 H 1 noname 0.1346 35 H7 -2.6334 0.6823 -0.5368 H 1 noname 0.0290 36 H8 -1.4610 0.3789 -1.8413 H 1 noname 0.0290 37 H9 -3.0299 -0.4619 -1.8413 H 1 noname 0.0290 38 H10 3.7515 -4.0824 0.5089 H 1 noname 0.0536 39 H11 3.3070 -5.2512 -0.7579 H 1 noname 0.0536 40 H12 2.5887 -3.6226 -0.7579 H 1 noname 0.0536 41 H13 -4.3609 0.3255 3.0687 H 1 noname 0.0603 42 H14 -3.3422 1.8764 4.4170 H 1 noname 0.0257 43 H15 -2.0934 2.0700 3.1635 H 1 noname 0.0257 44 H16 -3.5258 3.1267 3.1635 H 1 noname 0.0257 45 H17 -5.6483 2.3643 2.2867 H 1 noname 0.0257 46 H18 -4.4366 2.5935 1.0031 H 1 noname 0.0257 47 H19 -5.4698 1.1441 1.0031 H 1 noname 0.0257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 10 7 1 10 8 9 1 11 10 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 13 18 1 19 14 19 2 20 14 20 1 21 15 21 1 22 15 17 1 23 16 22 2 24 16 23 1 25 18 24 3 26 20 25 1 27 23 26 1 28 26 27 1 29 26 28 1 30 5 29 1 31 6 30 1 32 8 31 1 33 9 32 1 34 10 33 1 35 17 34 1 36 21 35 1 37 21 36 1 38 21 37 1 39 25 38 1 40 25 39 1 41 25 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 45 1 47 28 46 1 48 28 47 1 @SUBSTRUCTURE 1 noname 1