@MOLECULE 2-[1-(benzyloxy)-2-propanyl]-3-methyl-6-oxo-5-(2-oxopropyl)tetrahydro-2h-pyran-4-yl 3,5-dinitrobenzoate 38 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.5415 -0.7736 -0.7125 O.3 1 UNL1 -0.3781 2 O -1.2352 -2.3845 1.7159 O.2 1 UNL1 -0.3806 3 O 2.4429 -0.3475 1.7958 O.2 1 UNL1 -0.5149 4 O 2.5095 -2.6810 -1.1154 O.2 1 UNL1 -0.3603 5 O 0.0634 -6.5600 -0.0557 O.2 1 UNL1 -0.2278 6 O -2.4561 2.0505 3.2981 O.2 1 UNL1 -0.0850 7 O -7.8559 2.6143 -1.1032 O.2 1 UNL1 -0.3346 8 O -4.6106 -0.4327 -3.0177 O.2 1 UNL1 -0.3605 9 O -7.5111 3.3872 0.8882 O.2 1 UNL1 -0.3814 10 O -2.6839 -0.9640 -2.1983 O.2 1 UNL1 -0.4123 11 N -7.1927 2.7352 -0.0929 N.pl3 1 UNL1 0.6795 12 N -3.7550 -0.3756 -2.1555 N.pl3 1 UNL1 0.6662 13 C -0.6766 -0.6401 0.2279 C.2 1 UNL1 -0.2475 14 C 0.5232 0.0107 -0.3049 C.3 1 UNL1 0.5895 15 C -0.5382 -1.9951 0.8162 C.2 1 UNL1 0.5139 16 C 0.5193 -2.8159 0.1953 C.2 1 UNL1 -0.3399 17 C 0.7051 1.3160 -0.4360 C.1 1 UNL1 -0.7917 18 C -1.8456 -0.0542 0.1753 C.1 1 UNL1 0.0975 19 C 1.5706 -2.1613 -0.5853 C.2 1 UNL1 0.6098 20 C 0.5285 -4.1242 0.3494 C.1 1 UNL1 0.2575 21 C 3.4697 0.0956 1.5536 C.2 1 UNL1 0.5154 22 C 0.9080 2.5616 -0.6059 C.1 1 UNL1 0.3577 23 C 0.5696 -5.3845 0.5578 C.2 1 UNL1 -0.2667 24 C -2.9776 1.7742 2.3174 C.1 1 UNL1 0.5751 25 C 0.7800 -6.7750 1.0312 C.3 1 UNL1 0.5060 26 C 7.2073 1.7209 0.3383 C.3 2 UNL2 0.3283 27 C -3.5841 1.4487 1.1634 C.2 1 UNL1 -0.3152 28 C 7.8491 3.0175 0.2291 C.2 2 UNL2 -0.1820 29 C -3.0097 0.5365 0.1188 C.2 1 UNL1 0.0604 30 C -4.8239 1.8613 0.6873 C.3 1 UNL1 0.1112 31 C -5.9423 2.0711 -0.0337 C.3 1 UNL1 -0.1028 32 C -4.0019 0.4330 -1.0010 C.3 1 UNL1 -0.1333 33 C 8.3367 1.0290 -0.2558 C.2 2 UNL2 -0.1689 34 C 8.8378 3.7088 -0.1188 C.2 2 UNL2 -0.0035 35 C -5.0558 1.1994 -0.6898 C.3 1 UNL1 0.0928 36 C 9.4848 1.0699 -0.7624 C.2 2 UNL2 -0.0082 37 C 10.0045 3.3273 -0.6908 C.2 2 UNL2 0.0133 38 C 10.2970 2.1309 -0.9819 C.2 2 UNL2 0.0209 @BOND 1 8 12 2 2 10 12 2 3 12 32 1 4 4 19 2 5 7 11 2 6 32 35 1 7 32 29 1 8 38 36 1 9 38 37 2 10 36 33 2 11 1 19 1 12 1 14 1 13 37 34 1 14 35 31 1 15 35 30 1 16 22 17 3 17 19 16 1 18 17 14 1 19 14 13 1 20 33 26 1 21 34 28 2 22 11 31 1 23 11 9 2 24 5 23 1 25 5 25 1 26 31 30 1 27 29 18 2 28 29 27 1 29 18 13 2 30 16 20 2 31 16 15 1 32 13 15 1 33 28 26 1 34 20 23 2 35 23 25 1 36 30 27 1 37 15 2 2 38 27 24 2 39 21 3 2 40 24 6 2