@MOLECULE nad anion 44 46 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* 2.2389 -1.6357 0.1375 O.2 1 UNL1 -0.1269 2 C1* 1.2021 -2.5108 0.1191 C.2 1 UNL1 0.3315 3 C2* 1.4930 -3.7330 -0.7499 C.2 1 UNL1 0.2952 4 C3* 2.9358 -3.4757 -1.2141 C.2 1 UNL1 0.3922 5 C4* 3.2772 -2.1939 -0.6568 C.2 1 UNL1 -0.3688 6 N 0.1322 -2.3228 0.7891 N.2 1 UNL1 -0.5041 7 C -1.9647 -3.6844 1.0204 C.3 1 UNL1 0.5433 8 N -2.1755 -2.7115 1.7387 N.2 1 UNL1 -0.5665 9 C -1.5914 -1.5835 2.1925 C.2 1 UNL1 0.0909 10 C -0.2410 -1.3070 1.6491 C.2 1 UNL1 0.3346 11 N 0.4616 -0.2291 1.9992 N.2 1 UNL1 -0.4291 12 C -0.2039 0.5194 2.9250 C.2 1 UNL1 0.3363 13 N -1.3192 0.4840 3.5307 N.2 1 UNL1 -0.3618 14 C -2.1559 -0.6345 3.1771 C.2 1 UNL1 0.2019 15 O2* 0.7619 -4.6398 -0.9694 O.2 1 UNL1 -0.1959 16 O3* 3.6041 -4.2174 -1.8734 O.2 1 UNL1 -0.3466 17 C5* 4.3883 -1.4618 -0.7372 C.1 1 UNL1 0.5644 18 O5* 5.3342 -0.8025 -0.7332 O.2 1 UNL1 -0.0434 19 P 5.2995 1.1349 0.5046 P.3 2 UNL2 0.4353 20 O 4.6349 0.6454 1.6769 O.2 2 UNL2 -0.1742 21 N -3.3241 -0.7822 3.6646 N.2 1 UNL1 -0.1076 22 O 4.2798 1.6000 -0.5564 O.3 2 UNL2 -0.3151 23 P 3.1858 2.1158 -1.5248 P.3 2 UNL2 0.4169 24 O 1.9194 1.8587 -0.0770 O.3 2 UNL2 0.0004 25 C 0.7587 1.8971 -0.0094 C.3 2 UNL2 0.5311 26 C -0.5606 1.9918 0.1094 C.3 2 UNL2 -0.3351 27 O -1.3353 0.8374 -0.1712 O.3 2 UNL2 -0.1524 28 C -2.6435 1.2222 -0.0548 C.3 2 UNL2 0.0811 29 C -2.8262 2.6000 0.4237 C.2 2 UNL2 0.3225 30 C -1.3815 3.1309 0.5048 C.2 2 UNL2 0.4085 31 O 6.6434 1.3243 0.0521 O.2 2 UNL2 -0.1413 32 O 2.7066 1.0589 -2.3798 O.2 2 UNL2 -0.2334 33 O 3.1349 3.5499 -1.5842 O.3 2 UNL2 -0.1720 34 N -3.5596 0.3100 -0.5390 N.pl3 2 UNL2 -0.2235 35 C -4.8532 0.7549 -0.8774 C.3 2 UNL2 0.2561 36 C -5.7920 -0.2045 -1.4097 C.2 2 UNL2 -0.3793 37 C -5.3239 -1.4743 -1.5140 C.2 2 UNL2 0.1785 38 C -4.1026 -1.8516 -1.1906 C.2 2 UNL2 -0.1891 39 C -3.2156 -1.0053 -0.7189 C.2 2 UNL2 0.1690 40 O -3.8314 3.1722 0.7124 O.2 2 UNL2 -0.2228 41 O -1.0340 4.2296 0.8157 O.2 2 UNL2 -0.3363 42 C -7.1145 0.2838 -1.8302 C.2 2 UNL2 0.4589 43 O -7.2665 1.2237 -2.5869 O.2 2 UNL2 -0.2948 44 N -8.2173 -0.4009 -1.3116 N.am 2 UNL2 -0.1285 @BOND 1 43 42 2 2 32 23 2 3 16 4 2 4 42 36 1 5 42 44 am 6 33 23 1 7 23 22 1 8 23 24 1 9 37 36 2 10 37 38 1 11 36 35 1 12 4 3 1 13 4 5 1 14 38 39 2 15 15 3 2 16 35 34 1 17 3 2 1 18 17 18 2 19 17 5 2 20 39 34 1 21 5 1 1 22 22 19 1 23 34 28 1 24 27 28 1 25 27 26 1 26 24 25 1 27 28 29 1 28 25 26 1 29 31 19 2 30 26 30 1 31 2 1 1 32 2 6 2 33 29 30 1 34 29 40 2 35 19 20 2 36 30 41 2 37 6 10 1 38 7 8 1 39 10 11 2 40 10 9 1 41 8 9 2 42 11 12 1 43 9 14 1 44 12 13 2 45 14 13 1 46 14 21 2