@MOLECULE benzoyl-s-coenzyme a 56 58 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 12.9267 0.7262 1.3223 S.3 1 UNL1 0.9082 2 P -6.4299 -4.0317 0.7449 P.3 2 UNL2 0.3995 3 P -4.4524 -1.4709 -2.5586 P.3 2 UNL2 0.4071 4 P -3.1864 -0.4293 0.0638 P.3 2 UNL2 0.4292 5 O -6.1202 0.2553 0.0994 O.2 2 UNL2 -0.2259 6 O -6.7331 -2.7880 1.8751 O.3 2 UNL2 -0.2371 7 O -6.0561 -0.3130 3.5744 O.2 2 UNL2 -0.2773 8 O -6.0489 -1.5369 -2.0950 O.2 2 UNL2 -0.3262 9 O -4.9998 -4.2795 0.8997 O.3 2 UNL2 -0.3650 10 O -7.5747 -4.8993 0.8135 O.2 2 UNL2 -0.1400 11 O -3.8025 -0.5091 -1.3230 O.3 2 UNL2 -0.1627 12 O -3.3358 -2.0626 0.5201 O.3 2 UNL2 -0.3874 13 O -6.5680 -3.2412 -0.7389 O.2 2 UNL2 -0.3142 14 O -4.4632 -0.3221 -3.4484 O.2 2 UNL2 -0.1296 15 O 2.1940 -1.5666 -0.3980 O.2 1 UNL1 -0.4036 16 O -3.9015 -2.8009 -2.5592 O.3 2 UNL2 -0.2411 17 O -4.0436 0.2316 1.2215 O.3 2 UNL2 -0.3251 18 O -1.8243 -0.0793 0.3866 O.2 2 UNL2 -0.1540 19 O 2.4221 2.3116 -1.3136 O.2 1 UNL1 -0.2489 20 O 8.3283 -0.6886 -1.2350 O.2 1 UNL1 -0.4438 21 O 13.1495 -1.8830 2.5000 O.2 1 UNL1 -0.2839 22 N -5.4806 1.9351 1.6025 N.ar 2 UNL2 -0.5775 23 N -4.6669 4.0060 2.1104 N.ar 2 UNL2 -0.4643 24 N -7.3302 2.5349 0.2096 N.pl3 2 UNL2 -0.3285 25 N -8.9133 3.9501 -1.1189 N.1 2 UNL2 -0.1949 26 N -6.2761 6.4605 0.1873 N.1 2 UNL2 -0.0980 27 N 4.6942 2.3272 -0.5902 N.2 1 UNL1 -0.4021 28 N 9.1275 1.0073 0.0660 N.am 1 UNL1 -0.6067 29 C -6.5235 -1.5666 1.4977 C.3 2 UNL2 0.2367 30 C -6.0321 -0.4636 2.4018 C.2 2 UNL2 0.3601 31 C -6.4802 -1.0801 0.2085 C.2 2 UNL2 -0.2184 32 C -5.4109 0.5263 1.3102 C.3 2 UNL2 0.4863 33 C -6.3712 -1.9667 -0.9091 C.2 2 UNL2 0.6869 34 C -6.2637 2.8702 0.8314 C.ar 2 UNL2 0.3557 35 C -4.5277 2.5774 2.4211 C.ar 2 UNL2 0.5576 36 C -5.5833 4.2111 1.2241 C.ar 2 UNL2 0.2088 37 C -4.0790 2.4069 -1.9640 C.1 2 UNL2 -0.9102 38 C 2.8169 -0.6350 -0.5893 C.2 1 UNL1 0.4048 39 C -3.1904 -3.2191 0.5332 C.3 2 UNL2 0.7435 40 C -5.9734 5.4491 0.6579 C.1 2 UNL2 0.0619 41 C -4.6747 2.9613 -0.9967 C.1 2 UNL2 0.3143 42 C -3.5018 1.7598 -2.9397 C.3 2 UNL2 0.6193 43 C -8.1366 3.3674 -0.4817 C.1 2 UNL2 0.2107 44 C 3.5453 2.1698 -1.0398 C.1 1 UNL1 0.5919 45 C 5.8098 1.6269 -0.6428 C.1 1 UNL1 0.2156 46 C 6.8819 1.0489 -0.6423 C.1 1 UNL1 -0.1959 47 C 8.1213 0.3550 -0.6600 C.2 1 UNL1 0.6937 48 C 10.3052 0.7783 0.3591 C.1 1 UNL1 0.6119 49 C 11.5029 0.7380 0.7807 C.1 1 UNL1 -0.8921 50 C 13.4759 -1.1019 1.6801 C.2 1 UNL1 0.3207 51 C 14.4204 -1.0631 0.5657 C.ar 1 UNL1 -0.1465 52 C 15.3778 -1.7280 -0.1076 C.ar 1 UNL1 0.0125 53 C 14.1226 0.3066 0.0343 C.ar 1 UNL1 -0.1466 54 C 16.0082 -1.2745 -1.1426 C.ar 1 UNL1 -0.0019 55 C 14.8342 0.6605 -1.0397 C.ar 1 UNL1 -0.0491 56 C 15.7323 -0.0716 -1.6180 C.ar 1 UNL1 0.0621 @BOND 1 14 3 2 2 42 37 1 3 16 3 1 4 3 8 1 5 3 11 1 6 8 33 1 7 37 41 3 8 56 54 ar 9 56 55 ar 10 11 4 1 11 19 44 2 12 20 47 2 13 54 52 ar 14 25 43 3 15 44 27 2 16 55 53 ar 17 33 13 1 18 33 31 2 19 13 2 1 20 47 46 1 21 47 28 am 22 45 46 3 23 45 27 1 24 38 15 2 25 43 24 1 26 52 51 ar 27 53 51 ar 28 53 1 1 29 4 18 2 30 4 12 1 31 4 17 1 32 28 48 1 33 5 31 1 34 5 32 1 35 26 40 3 36 31 29 1 37 24 34 1 38 48 49 3 39 12 39 1 40 51 50 1 41 40 36 1 42 2 10 2 43 2 9 1 44 2 6 1 45 49 1 1 46 34 36 ar 47 34 22 ar 48 17 32 1 49 36 23 ar 50 32 22 1 51 32 30 1 52 1 50 1 53 29 6 1 54 29 30 1 55 22 35 ar 56 50 21 2 57 23 35 ar 58 30 7 2