@MOLECULE 7,13-bis(4-nitrobenzyl)-1,4,10-trioxa-7,13-diazacyclopentadecane 67 69 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.1755 -0.2838 -1.2010 O.3 1 UNL1 -0.4117 2 O 4.8807 -2.7826 -0.1593 O.3 1 UNL1 -0.4065 3 O 1.7664 -3.2614 1.4438 O.3 1 UNL1 -0.4278 4 O -0.0909 4.3067 2.2529 O.2 1 UNL1 -0.4111 5 O -6.5575 -0.0326 -2.4501 O.2 1 UNL1 -0.4075 6 O 0.9366 5.9527 1.3264 O.2 1 UNL1 -0.4063 7 O -6.3899 1.7709 -1.2902 O.2 1 UNL1 -0.3976 8 N 3.3929 -0.2615 -1.5519 N.3 1 UNL1 -0.4350 9 N -1.2851 -2.4322 1.3267 N.3 1 UNL1 -0.4285 10 N 0.7502 4.7570 1.4896 N.pl3 1 UNL1 0.6275 11 N -6.1100 0.6033 -1.5083 N.pl3 1 UNL1 0.6250 12 C 2.1718 -0.2772 -2.3942 C.3 1 UNL1 -0.1376 13 C -0.5230 -1.2283 0.9139 C.3 1 UNL1 -0.1670 14 C 4.3677 -1.2813 -2.0020 C.3 1 UNL1 -0.1609 15 C -0.4572 -3.3627 2.1324 C.3 1 UNL1 -0.1325 16 C 3.9948 1.0920 -1.4943 C.3 1 UNL1 -0.1381 17 C -2.5173 -2.0616 2.0717 C.3 1 UNL1 -0.1450 18 C 1.1285 -1.1973 -1.7311 C.3 1 UNL1 -0.0510 19 C -0.9133 -0.8917 -0.5411 C.3 1 UNL1 -0.0424 20 C 5.3388 -1.6470 -0.8614 C.3 1 UNL1 -0.0351 21 C 0.5911 -4.0284 1.2207 C.3 1 UNL1 -0.0397 22 C 3.1255 2.0342 -0.7001 C.ar 1 UNL1 0.0550 23 C -3.4623 -1.3540 1.1356 C.ar 1 UNL1 0.0598 24 C 3.8672 -2.5132 0.7996 C.3 1 UNL1 -0.0605 25 C 2.8777 -3.6826 0.6673 C.3 1 UNL1 -0.0633 26 C 2.2153 1.5617 0.2488 C.ar 1 UNL1 -0.1494 27 C -4.0006 -2.0489 0.0477 C.ar 1 UNL1 -0.1770 28 C 3.2610 3.4100 -0.9161 C.ar 1 UNL1 -0.2133 29 C -3.7934 -0.0143 1.3509 C.ar 1 UNL1 -0.1989 30 C 1.4293 2.4509 0.9716 C.ar 1 UNL1 -0.0745 31 C -4.8724 -1.4103 -0.8252 C.ar 1 UNL1 -0.0840 32 C 2.4865 4.3112 -0.1953 C.ar 1 UNL1 -0.0764 33 C -4.6633 0.6373 0.4827 C.ar 1 UNL1 -0.0711 34 C 1.5724 3.8225 0.7423 C.ar 1 UNL1 -0.0949 35 C -5.1976 -0.0692 -0.5977 C.ar 1 UNL1 -0.0923 36 H 1.7307 0.7483 -2.4620 H 1 UNL1 0.1708 37 H 2.3682 -0.5944 -3.4371 H 1 UNL1 0.1238 38 H -0.6961 -0.3562 1.5746 H 1 UNL1 0.1296 39 H 0.5752 -1.4201 0.9558 H 1 UNL1 0.1731 40 H 3.8100 -2.2063 -2.2824 H 1 UNL1 0.1605 41 H 4.9351 -0.9680 -2.9024 H 1 UNL1 0.1207 42 H 0.0571 -2.8630 2.9846 H 1 UNL1 0.1436 43 H -1.1135 -4.1485 2.5639 H 1 UNL1 0.1386 44 H 4.9857 1.0210 -0.9810 H 1 UNL1 0.1573 45 H 4.2003 1.5082 -2.5070 H 1 UNL1 0.1308 46 H -3.0029 -2.9968 2.4411 H 1 UNL1 0.1526 47 H -2.3051 -1.4468 2.9750 H 1 UNL1 0.1323 48 H 1.5614 -1.8045 -0.9149 H 1 UNL1 0.1438 49 H 0.6327 -1.8562 -2.4622 H 1 UNL1 0.1153 50 H -1.6860 -0.1013 -0.5912 H 1 UNL1 0.1454 51 H -1.2723 -1.7835 -1.0824 H 1 UNL1 0.1345 52 H 5.5220 -0.8084 -0.1694 H 1 UNL1 0.1294 53 H 6.3057 -2.0074 -1.2634 H 1 UNL1 0.1373 54 H 0.3017 -3.9824 0.1556 H 1 UNL1 0.1381 55 H 0.7780 -5.0749 1.5131 H 1 UNL1 0.1170 56 H 4.3614 -2.4929 1.7853 H 1 UNL1 0.1315 57 H 3.3582 -1.5465 0.6230 H 1 UNL1 0.1584 58 H 3.2772 -4.6193 1.0891 H 1 UNL1 0.1272 59 H 2.5947 -3.8462 -0.3861 H 1 UNL1 0.1248 60 H 2.1007 0.4827 0.3994 H 1 UNL1 0.1917 61 H -3.7169 -3.0894 -0.1181 H 1 UNL1 0.1740 62 H 3.9692 3.7815 -1.6546 H 1 UNL1 0.1608 63 H -3.3665 0.5296 2.1939 H 1 UNL1 0.1700 64 H 0.7050 2.0848 1.7045 H 1 UNL1 0.1805 65 H -5.2979 -1.9440 -1.6806 H 1 UNL1 0.1838 66 H 2.5849 5.3885 -0.3602 H 1 UNL1 0.1828 67 H -4.9237 1.6901 0.6393 H 1 UNL1 0.1896 @BOND 1 37 12 1 2 41 14 1 3 45 16 1 4 49 18 1 5 36 12 1 6 5 11 2 7 12 18 1 8 12 8 1 9 40 14 1 10 14 8 1 11 14 20 1 12 18 1 1 13 18 48 1 14 65 31 1 15 62 28 1 16 8 16 1 17 11 7 2 18 11 35 1 19 16 44 1 20 16 22 1 21 53 20 1 22 1 19 1 23 51 19 1 24 28 22 ar 25 28 32 ar 26 20 52 1 27 20 2 1 28 31 35 ar 29 31 27 ar 30 22 26 ar 31 35 33 ar 32 50 19 1 33 19 13 1 34 59 25 1 35 66 32 1 36 32 34 ar 37 2 24 1 38 61 27 1 39 27 23 ar 40 54 21 1 41 26 60 1 42 26 30 ar 43 33 67 1 44 33 29 ar 45 57 24 1 46 25 24 1 47 25 58 1 48 25 3 1 49 34 30 ar 50 34 10 1 51 24 56 1 52 13 39 1 53 13 9 1 54 13 38 1 55 30 64 1 56 23 29 ar 57 23 17 1 58 21 3 1 59 21 55 1 60 21 15 1 61 6 10 2 62 9 17 1 63 9 15 1 64 29 63 1 65 10 4 2 66 17 46 1 67 17 47 1 68 15 43 1 69 15 42 1