@MOLECULE idp 41 43 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 3.3762 0.7953 0.3258 P.3 1 UNL1 0.3820 2 P 3.2053 -2.3022 0.2466 P.3 1 UNL1 0.4114 3 O -0.9065 2.0460 -1.7427 O.3 1 UNL1 -0.4103 4 O -2.2557 2.9144 1.3330 O.3 1 UNL1 -0.5583 5 O -0.2422 4.2269 0.2181 O.3 1 UNL1 -0.5387 6 O 2.4724 1.1973 -0.9222 O.3 1 UNL1 -0.2265 7 O 3.2656 -0.7545 0.5328 O.3 1 UNL1 -0.3609 8 O 2.5427 1.2642 1.6028 O.3 1 UNL1 -0.3659 9 O 4.6939 1.3606 0.1531 O.2 1 UNL1 -0.1835 10 O -4.6024 -3.5392 -0.1061 O.2 1 UNL1 -0.3655 11 O 4.6976 -2.6754 -0.1565 O.3 1 UNL1 -0.3771 12 O 2.4392 -2.5169 -1.1172 O.3 1 UNL1 -0.2655 13 O 2.5899 -2.9355 1.3898 O.2 1 UNL1 -0.1823 14 N -2.3763 0.4561 -0.9055 N.ar 1 UNL1 -0.3931 15 N -2.6204 -1.6797 -1.6236 N.ar 1 UNL1 -0.2790 16 N -4.0203 0.3756 0.9825 N.ar 1 UNL1 -0.5149 17 N -5.0597 -1.7618 1.2478 N.ar 1 UNL1 -0.5357 18 C -1.3479 2.1372 0.6171 C.3 1 UNL1 0.0253 19 C -0.0064 2.8431 0.2875 C.3 1 UNL1 0.0660 20 C -1.9351 1.8405 -0.8028 C.3 1 UNL1 0.2258 21 C 0.3538 2.2471 -1.0812 C.3 1 UNL1 0.0140 22 C 1.0777 0.8880 -1.0207 C.3 1 UNL1 -0.0567 23 C -3.3150 -0.1496 -0.0814 C.ar 1 UNL1 0.2088 24 C -1.9811 -0.5329 -1.8457 C.ar 1 UNL1 0.1032 25 C -3.4564 -1.4827 -0.5366 C.ar 1 UNL1 -0.1637 26 C -4.3778 -2.3889 0.1481 C.ar 1 UNL1 0.5956 27 C -4.8926 -0.5384 1.6182 C.ar 1 UNL1 0.3145 28 H -1.2061 1.2229 1.2332 H 1 UNL1 0.1725 29 H 0.7664 2.7498 1.0807 H 1 UNL1 0.2015 30 H -2.7625 2.5335 -1.1002 H 1 UNL1 0.1685 31 H 0.8895 2.9645 -1.7419 H 1 UNL1 0.1750 32 H 1.0038 0.3720 -2.0066 H 1 UNL1 0.1505 33 H 0.6335 0.2183 -0.2599 H 1 UNL1 0.1528 34 H -2.0139 3.8760 1.2801 H 1 UNL1 0.3593 35 H -0.6120 4.4873 -0.6546 H 1 UNL1 0.3258 36 H -1.2629 -0.3272 -2.6215 H 1 UNL1 0.2032 37 H -3.8267 1.3071 1.3273 H 1 UNL1 0.3448 38 H -5.4504 -0.1206 2.4740 H 1 UNL1 0.1920 39 H 2.4649 0.4772 2.2633 H 1 UNL1 0.3397 40 H 5.3482 -2.2579 0.5153 H 1 UNL1 0.3327 41 H 3.0523 -2.2137 -1.8914 H 1 UNL1 0.3128 @BOND 1 36 24 1 2 32 22 1 3 41 12 1 4 24 15 ar 5 24 14 ar 6 3 21 1 7 3 20 1 8 31 21 1 9 15 25 ar 10 12 2 1 11 30 20 1 12 21 22 1 13 21 19 1 14 22 6 1 15 22 33 1 16 6 1 1 17 14 20 1 18 14 23 ar 19 20 18 1 20 35 5 1 21 25 23 ar 22 25 26 ar 23 11 2 1 24 11 40 1 25 10 26 2 26 23 16 ar 27 26 17 ar 28 9 1 2 29 5 19 1 30 2 7 1 31 2 13 2 32 19 18 1 33 19 29 1 34 1 7 1 35 1 8 1 36 18 28 1 37 18 4 1 38 16 37 1 39 16 27 ar 40 17 27 ar 41 34 4 1 42 8 39 1 43 27 38 1