@MOLECULE 4-nitrobenzyl (2s)-2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-6-oxohexanoate 48 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.0011 -0.0090 0.3804 C.3 1 UNL1 0.0474 2 C 5.6603 -0.8182 -1.3888 C.ar 1 UNL1 -0.0788 3 C 6.8423 -1.2637 -0.7653 C.ar 1 UNL1 -0.1269 4 C 6.8762 -1.5428 0.5940 C.ar 1 UNL1 -0.1311 5 C 5.7295 -1.3903 1.3974 C.ar 1 UNL1 -0.0784 6 C -3.9130 -0.5930 -1.4092 C.ar 1 UNL1 -0.1590 7 C -5.1867 -0.1031 -1.1397 C.ar 1 UNL1 -0.0914 8 C -5.2026 -1.3349 0.9654 C.ar 1 UNL1 -0.0910 9 C -3.9288 -1.8185 0.6843 C.ar 1 UNL1 -0.1594 10 C 0.5564 1.3127 -0.2702 C.3 1 UNL1 -0.2907 11 C 1.1358 2.5124 0.4861 C.3 1 UNL1 -0.2508 12 C 0.7483 3.8159 -0.2097 C.3 1 UNL1 -0.3941 13 C -1.9071 -1.9590 -0.7901 C.3 1 UNL1 -0.0360 14 C -3.2890 -1.4521 -0.5018 C.ar 1 UNL1 0.0237 15 C -5.8201 -0.4818 0.0470 C.ar 1 UNL1 -0.0762 16 O 1.2435 6.1206 0.0117 O.2 1 UNL1 -0.4442 17 O 0.7345 -2.2057 -0.6966 O.2 1 UNL1 -0.4686 18 O 2.7991 -0.8370 2.4649 O.2 1 UNL1 -0.4290 19 O 2.7103 0.0970 -2.0232 O.2 1 UNL1 -0.4191 20 O -7.6901 0.7397 -0.4994 O.2 1 UNL1 -0.3951 21 C 0.2703 -1.1887 -0.2633 C.2 1 UNL1 0.5541 22 O -1.0630 -0.9366 -0.2420 O.3 1 UNL1 -0.4250 23 C 3.2223 -0.7111 1.3510 C.2 1 UNL1 0.5922 24 C 3.1646 -0.2296 -0.9653 C.2 1 UNL1 0.6016 25 C 4.5785 -0.9568 0.7841 C.ar 1 UNL1 -0.1232 26 C 4.5443 -0.6714 -0.6008 C.ar 1 UNL1 -0.1209 27 C 1.3226 5.0172 0.4918 C.2 1 UNL1 0.3500 28 O -7.6697 -0.2756 1.3978 O.2 1 UNL1 -0.3953 29 N -7.1530 0.0296 0.3352 N.pl3 1 UNL1 0.6195 30 N 2.4322 -0.2296 0.2631 N.am 1 UNL1 -0.5907 31 H 0.7311 0.0026 1.4820 H 1 UNL1 0.1960 32 H 0.8638 1.3415 -1.3371 H 1 UNL1 0.1774 33 H -0.5525 1.3651 -0.2775 H 1 UNL1 0.1656 34 H 0.7761 2.5111 1.5337 H 1 UNL1 0.1433 35 H 2.2396 2.4243 0.5426 H 1 UNL1 0.1488 36 H 1.0831 3.8119 -1.2698 H 1 UNL1 0.1805 37 H -0.3557 3.9220 -0.2707 H 1 UNL1 0.1770 38 H 1.8161 4.8623 1.4591 H 1 UNL1 0.1088 39 H 5.6359 -0.6026 -2.4576 H 1 UNL1 0.1761 40 H 7.7418 -1.3909 -1.3690 H 1 UNL1 0.1600 41 H 7.8017 -1.8891 1.0555 H 1 UNL1 0.1598 42 H 5.7581 -1.6122 2.4644 H 1 UNL1 0.1741 43 H -1.6770 -2.9238 -0.2984 H 1 UNL1 0.1530 44 H -1.6853 -2.0541 -1.8704 H 1 UNL1 0.1513 45 H -3.4006 -0.2994 -2.3264 H 1 UNL1 0.1705 46 H -5.6874 0.5709 -1.8425 H 1 UNL1 0.1871 47 H -5.7149 -1.6132 1.8922 H 1 UNL1 0.1870 48 H -3.4292 -2.4773 1.3958 H 1 UNL1 0.1700 @BOND 1 39 2 1 2 45 6 1 3 19 24 2 4 44 13 1 5 46 7 1 6 6 7 ar 7 6 14 ar 8 2 3 ar 9 2 26 ar 10 40 3 1 11 32 10 1 12 36 12 1 13 7 15 ar 14 24 26 1 15 24 30 am 16 13 14 1 17 13 43 1 18 13 22 1 19 3 4 ar 20 17 21 2 21 26 25 ar 22 14 9 ar 23 20 29 2 24 33 10 1 25 37 12 1 26 10 1 1 27 10 11 1 28 21 22 1 29 21 1 1 30 12 11 1 31 12 27 1 32 16 27 2 33 15 29 1 34 15 8 ar 35 30 1 1 36 30 23 am 37 29 28 2 38 1 31 1 39 11 35 1 40 11 34 1 41 27 38 1 42 4 41 1 43 4 5 ar 44 9 8 ar 45 9 48 1 46 25 23 1 47 25 5 ar 48 8 47 1 49 23 18 2 50 5 42 1