@MOLECULE 1-hydroxy-3-isobutyl-4-[4-(3-methyl-but-2-enyloxy)-phenyl]-pyrrole-2,5-dione 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8747 -2.4037 0.4631 O.3 1 UNL1111111111 -0.2332 2 O 5.4583 0.2213 -0.3443 O.2 1 UNL1111111111 -0.3815 3 O 2.0949 -2.7488 0.4412 O.2 1 UNL1111111111 -0.3758 4 O -3.4776 0.3305 -0.7684 O.3 1 UNL1111111111 -0.3333 5 N 4.0159 -1.6247 -0.3006 N.am 1 UNL1111111111 -0.4202 6 C 2.8501 2.7652 0.5528 C.3 1 UNL1111111111 -0.0349 7 C 2.9916 1.9351 -0.7511 C.3 1 UNL1111111111 -0.2928 8 C 3.0177 0.4883 -0.4795 C.2 1 UNL1111111111 -0.0473 9 C 2.0188 -0.4055 -0.3042 C.2 1 UNL1111111111 -0.0959 10 C 3.9144 2.3684 1.5783 C.3 1 UNL1111111111 -0.4606 11 C 1.4488 2.6169 1.1496 C.3 1 UNL1111111111 -0.4597 12 C 4.3488 -0.2175 -0.3437 C.2 1 UNL1111111111 0.5319 13 C 0.5873 -0.2477 -0.4010 C.ar 1 UNL1111111111 -0.1045 14 C 2.6130 -1.7559 0.0318 C.2 1 UNL1111111111 0.5429 15 C 0.0263 0.4662 -1.4721 C.ar 1 UNL1111111111 -0.0570 16 C -0.2484 -0.8153 0.5668 C.ar 1 UNL1111111111 -0.0379 17 C -1.3437 0.6349 -1.5635 C.ar 1 UNL1111111111 -0.2663 18 C -1.6284 -0.6502 0.4980 C.ar 1 UNL1111111111 -0.3131 19 C -2.1653 0.0775 -0.5659 C.ar 1 UNL1111111111 0.2808 20 C -4.4103 -0.2189 0.1757 C.3 1 UNL1111111111 -0.0320 21 C -5.7404 0.2221 -0.3302 C.2 1 UNL1111111111 -0.2645 22 C -6.8938 -0.0981 0.2694 C.2 1 UNL1111111111 0.0707 23 C -8.2075 0.3610 -0.2675 C.3 1 UNL1111111111 -0.4562 24 C -6.9499 -0.9321 1.5065 C.3 1 UNL1111111111 -0.4622 25 H 3.0058 3.8381 0.2757 H 1 UNL1111111111 0.1295 26 H 2.1616 2.2031 -1.4381 H 1 UNL1111111111 0.1592 27 H 3.9244 2.2500 -1.2722 H 1 UNL1111111111 0.1658 28 H 3.7253 1.3753 2.0001 H 1 UNL1111111111 0.1475 29 H 3.9422 3.0750 2.4148 H 1 UNL1111111111 0.1450 30 H 4.9169 2.3467 1.1312 H 1 UNL1111111111 0.1580 31 H 0.6717 2.9260 0.4424 H 1 UNL1111111111 0.1449 32 H 1.2349 1.5785 1.4308 H 1 UNL1111111111 0.1552 33 H 1.3355 3.2278 2.0514 H 1 UNL1111111111 0.1440 34 H 0.6760 0.8803 -2.2444 H 1 UNL1111111111 0.1544 35 H 0.1848 -1.3973 1.3845 H 1 UNL1111111111 0.1667 36 H -1.7973 1.1818 -2.3859 H 1 UNL1111111111 0.1734 37 H -2.2596 -1.0904 1.2617 H 1 UNL1111111111 0.1655 38 H 5.2805 -3.0327 -0.2167 H 1 UNL1111111111 0.2969 39 H -4.3070 -1.3215 0.1804 H 1 UNL1111111111 0.1389 40 H -4.1861 0.1912 1.1796 H 1 UNL1111111111 0.1368 41 H -5.7014 0.8299 -1.2346 H 1 UNL1111111111 0.1751 42 H -8.8531 -0.4927 -0.5209 H 1 UNL1111111111 0.1592 43 H -8.7474 0.9720 0.4706 H 1 UNL1111111111 0.1585 44 H -8.1081 0.9692 -1.1769 H 1 UNL1111111111 0.1561 45 H -6.5275 -1.9332 1.3337 H 1 UNL1111111111 0.1592 46 H -6.3806 -0.4726 2.3278 H 1 UNL1111111111 0.1576 47 H -7.9742 -1.0788 1.8735 H 1 UNL1111111111 0.1553 @BOND 1 1 5 1 2 1 38 1 3 2 12 2 4 3 14 2 5 4 19 1 6 4 20 1 7 5 12 am 8 5 14 am 9 6 7 1 10 6 10 1 11 6 11 1 12 6 25 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 2 17 8 12 1 18 9 13 1 19 9 14 1 20 10 28 1 21 10 29 1 22 10 30 1 23 11 31 1 24 11 32 1 25 11 33 1 26 13 15 ar 27 13 16 ar 28 15 17 ar 29 15 34 1 30 16 18 ar 31 16 35 1 32 17 19 ar 33 17 36 1 34 18 19 ar 35 18 37 1 36 20 21 1 37 20 39 1 38 20 40 1 39 21 22 2 40 21 41 1 41 22 23 1 42 22 24 1 43 23 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 24 46 1 48 24 47 1