@MOLECULE itp 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 3.2571 -2.0097 -0.6704 P.3 1 UNL1 0.3941 2 P 3.8705 1.0190 -1.0113 P.3 1 UNL1 0.4179 3 P 1.9375 2.4916 0.8171 P.3 1 UNL1 0.3775 4 O -0.8464 -1.8024 -0.0257 O.3 1 UNL1 -0.3676 5 O -1.6205 0.6257 2.2814 O.3 1 UNL1 -0.5887 6 O -1.5468 -2.8225 2.9162 O.3 1 UNL1 -0.5271 7 O 1.7688 -2.2397 -0.1852 O.3 1 UNL1 -0.1481 8 O 3.4584 -0.4811 -0.9305 O.3 1 UNL1 -0.3510 9 O 4.1258 -2.3141 0.6282 O.3 1 UNL1 -0.3721 10 O 3.4959 -2.7706 -1.8776 O.2 1 UNL1 -0.1989 11 O -7.1463 0.2632 -1.8314 O.2 1 UNL1 -0.3625 12 O 3.2163 1.8178 0.1868 O.3 1 UNL1 -0.1143 13 O 3.1353 1.4468 -2.3466 O.3 1 UNL1 -0.3289 14 O 5.2862 1.2929 -0.8954 O.2 1 UNL1 -0.1623 15 O 1.4171 3.6278 -0.1620 O.3 1 UNL1 -0.3410 16 O 0.7868 1.3869 0.7210 O.3 1 UNL1 -0.4479 17 O 2.2749 2.9948 2.1355 O.2 1 UNL1 -0.2382 18 N -2.8078 -0.6891 -0.4678 N.ar 1 UNL1 -0.3854 19 N -4.4991 -1.4004 -1.7951 N.ar 1 UNL1 -0.2818 20 N -3.8906 1.3932 0.3946 N.ar 1 UNL1 -0.5203 21 N -6.0987 1.7394 -0.4464 N.ar 1 UNL1 -0.5358 22 C -1.8636 -0.6863 1.8272 C.3 1 UNL1 0.0120 23 C -0.8607 -1.7206 2.3776 C.3 1 UNL1 0.0420 24 C -1.5687 -0.6340 0.2943 C.3 1 UNL1 0.2576 25 C -0.1401 -2.2704 1.1223 C.3 1 UNL1 0.0699 26 C 1.3078 -1.7475 1.0930 C.3 1 UNL1 -0.0927 27 C -3.8362 0.2350 -0.3526 C.ar 1 UNL1 0.1949 28 C -3.2700 -1.6870 -1.3669 C.ar 1 UNL1 0.1190 29 C -4.8912 -0.2206 -1.1803 C.ar 1 UNL1 -0.1558 30 C -6.1415 0.5359 -1.2358 C.ar 1 UNL1 0.5967 31 C -5.1032 2.1132 0.2827 C.ar 1 UNL1 0.3122 32 H -2.9142 -0.9650 2.0618 H 1 UNL1 0.1628 33 H -0.1748 -1.2929 3.1360 H 1 UNL1 0.1432 34 H -0.9576 0.2580 -0.0182 H 1 UNL1 0.1953 35 H -0.2049 -3.3781 1.0239 H 1 UNL1 0.1849 36 H 1.8796 -2.1597 1.9485 H 1 UNL1 0.1386 37 H 1.3292 -0.6396 1.1350 H 1 UNL1 0.1786 38 H -1.7187 0.6989 3.2544 H 1 UNL1 0.3434 39 H -1.9317 -2.6187 3.7940 H 1 UNL1 0.3199 40 H -2.6609 -2.5341 -1.6398 H 1 UNL1 0.2122 41 H -3.1365 1.6409 1.0177 H 1 UNL1 0.3389 42 H -5.1445 3.0425 0.8749 H 1 UNL1 0.1891 43 H 5.0443 -1.8740 0.5271 H 1 UNL1 0.3324 44 H 2.4853 0.6921 -2.6262 H 1 UNL1 0.3381 45 H 1.3206 3.2419 -1.1084 H 1 UNL1 0.3212 46 H 0.1398 1.4731 1.4993 H 1 UNL1 0.3280 @BOND 1 44 13 1 2 13 2 1 3 10 1 2 4 11 30 2 5 19 28 ar 6 19 29 ar 7 40 28 1 8 28 18 ar 9 30 29 ar 10 30 21 ar 11 29 27 ar 12 45 15 1 13 2 8 1 14 2 14 2 15 2 12 1 16 8 1 1 17 1 7 1 18 1 9 1 19 18 27 ar 20 18 24 1 21 21 31 ar 22 27 20 ar 23 7 26 1 24 15 3 1 25 4 24 1 26 4 25 1 27 34 24 1 28 12 3 1 29 31 20 ar 30 31 42 1 31 24 22 1 32 20 41 1 33 43 9 1 34 16 3 1 35 16 46 1 36 3 17 2 37 35 25 1 38 26 25 1 39 26 37 1 40 26 36 1 41 25 23 1 42 22 32 1 43 22 5 1 44 22 23 1 45 5 38 1 46 23 6 1 47 23 33 1 48 6 39 1