REMARK Name = Azithromycin REMARK 26 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C_2 REMARK 2 A between atoms: C_2 and C_3 REMARK 3 A between atoms: C_7 and C_8 REMARK 4 A between atoms: C_9 and O_10 REMARK 5 A between atoms: O_10 and C_11 REMARK 6 A between atoms: C_13 and C_14 REMARK 7 A between atoms: C_13 and O_15 REMARK 8 A between atoms: O_15 and C_16 REMARK 9 A between atoms: C_17 and O_18 REMARK 10 A between atoms: C_19 and C_20 REMARK 11 A between atoms: C_22 and C_23 REMARK 12 A between atoms: C_24 and O_25 REMARK 13 A between atoms: O_25 and C_26 REMARK 14 A between atoms: C_28 and C_29 REMARK 15 A between atoms: C_31 and N_34 REMARK 16 A between atoms: C_32 and O_33 REMARK 17 A between atoms: N_34 and C_35 REMARK 18 A between atoms: N_34 and C_36 REMARK 19 A between atoms: C_37 and C_38 REMARK 20 A between atoms: C_37 and O_39 REMARK 21 A between atoms: C_41 and C_42 REMARK 22 A between atoms: N_44 and C_45 REMARK 23 A between atoms: C_46 and C_47 REMARK 24 A between atoms: C_48 and O_49 REMARK 25 A between atoms: C_50 and C_51 REMARK 26 A between atoms: C_50 and O_52 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 -2.630 7.402 0.165 0.00 0.00 +0.000 C ATOM 2 O UNL 1 -2.142 6.104 -0.379 0.00 0.00 +0.000 OA ATOM 3 C UNL 1 -1.018 5.336 0.065 0.00 0.00 +0.000 C ATOM 4 O UNL 1 -0.038 5.961 0.535 0.00 0.00 +0.000 OA ATOM 5 C UNL 1 -1.351 4.001 0.619 0.00 0.00 +0.000 C ATOM 6 C UNL 1 -1.236 4.295 2.156 0.00 0.00 +0.000 C ATOM 7 C UNL 1 -0.791 2.511 0.077 0.00 0.00 +0.000 C ATOM 8 C UNL 1 -2.033 1.518 0.576 0.00 0.00 +0.000 C ATOM 9 C UNL 1 -2.100 1.341 2.124 0.00 0.00 +0.000 C ATOM 10 C UNL 1 -2.333 0.035 -0.047 0.00 0.00 +0.000 C ATOM 11 C UNL 1 -4.116 -0.330 0.091 0.00 0.00 +0.000 C ATOM 12 C UNL 1 -4.671 -0.369 1.551 0.00 0.00 +0.000 C ATOM 13 C UNL 1 -5.273 0.565 -0.706 0.00 0.00 +0.000 C ATOM 14 C UNL 1 -5.239 2.099 -0.555 0.00 0.00 +0.000 C ATOM 15 C UNL 1 -4.364 2.591 -1.778 0.00 0.00 +0.000 C ATOM 16 C UNL 1 -6.649 2.879 -0.563 0.00 0.00 +0.000 C ATOM 17 N UNL 1 -6.741 4.445 -0.118 0.00 0.00 +0.000 N ATOM 18 C UNL 1 -7.834 5.008 -0.919 0.00 0.00 +0.000 C ATOM 19 C UNL 1 -5.471 5.323 -0.218 0.00 0.00 +0.000 C ATOM 20 C UNL 1 -4.584 4.880 0.902 0.00 0.00 +0.000 C ATOM 21 C UNL 1 -5.545 6.835 0.097 0.00 0.00 +0.000 C ATOM 22 C UNL 1 -4.178 7.707 -0.297 0.00 0.00 +0.000 C ATOM 23 C UNL 1 -4.521 9.134 0.162 0.00 0.00 +0.000 C ATOM 24 H UNL 1 -6.892 4.455 0.891 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 26 ATOM 25 C UNL 1 -0.329 8.695 -0.083 0.00 0.00 +0.000 C ATOM 26 C UNL 1 -1.826 8.622 -0.445 0.00 0.00 +0.000 C ENDBRANCH 1 26 BRANCH 11 27 ATOM 27 O UNL 1 -4.412 -1.590 -0.455 0.00 0.00 +0.000 OA ATOM 28 H UNL 1 -3.808 -2.253 -0.085 0.00 0.00 +0.000 HD ENDBRANCH 11 27 BRANCH 21 29 ATOM 29 O UNL 1 -5.868 6.948 1.496 0.00 0.00 +0.000 OA ATOM 30 H UNL 1 -5.165 6.538 2.024 0.00 0.00 +0.000 HD ENDBRANCH 21 29 BRANCH 22 31 ATOM 31 O UNL 1 -4.101 7.665 -1.726 0.00 0.00 +0.000 OA ATOM 32 H UNL 1 -3.885 6.764 -2.012 0.00 0.00 +0.000 HD ENDBRANCH 22 31 BRANCH 7 33 ATOM 33 O UNL 1 0.635 2.102 0.385 0.00 0.00 +0.000 OA BRANCH 33 34 ATOM 34 C UNL 1 1.648 3.045 -0.150 0.00 0.00 +0.000 C ATOM 35 C UNL 1 2.119 4.223 0.934 0.00 0.00 +0.000 C ATOM 36 C UNL 1 3.106 4.992 0.138 0.00 0.00 +0.000 C ATOM 37 C UNL 1 2.420 5.259 -1.250 0.00 0.00 +0.000 C ATOM 38 C UNL 1 4.354 4.041 -0.007 0.00 0.00 +0.000 C ATOM 39 C UNL 1 3.895 2.516 -0.140 0.00 0.00 +0.000 C ATOM 40 C UNL 1 5.103 1.659 -0.552 0.00 0.00 +0.000 C ATOM 41 O UNL 1 2.793 2.404 -0.958 0.00 0.00 +0.000 OA BRANCH 36 42 ATOM 42 O UNL 1 3.466 6.289 0.692 0.00 0.00 +0.000 OA ATOM 43 C UNL 1 4.348 7.036 -0.164 0.00 0.00 +0.000 C ENDBRANCH 36 42 BRANCH 38 44 ATOM 44 O UNL 1 5.184 4.016 1.156 0.00 0.00 +0.000 OA ATOM 45 H UNL 1 4.680 3.664 1.906 0.00 0.00 +0.000 HD ENDBRANCH 38 44 ENDBRANCH 33 34 ENDBRANCH 7 33 BRANCH 10 46 ATOM 46 O UNL 1 -1.336 -0.879 0.745 0.00 0.00 +0.000 OA BRANCH 46 47 ATOM 47 C UNL 1 -1.048 -2.377 0.563 0.00 0.00 +0.000 C ATOM 48 O UNL 1 -0.053 -2.637 -0.439 0.00 0.00 +0.000 OA ATOM 49 C UNL 1 0.277 -4.071 -0.459 0.00 0.00 +0.000 C ATOM 50 C UNL 1 1.419 -4.323 -1.453 0.00 0.00 +0.000 C ATOM 51 C UNL 1 -0.958 -4.894 -0.893 0.00 0.00 +0.000 C ATOM 52 C UNL 1 -2.042 -4.700 0.159 0.00 0.00 +0.000 C ATOM 53 C UNL 1 -2.292 -3.199 0.275 0.00 0.00 +0.000 C BRANCH 52 54 ATOM 54 N UNL 1 -3.303 -5.446 -0.290 0.00 0.00 +0.000 N ATOM 55 C UNL 1 -3.015 -6.869 -0.475 0.00 0.00 +0.000 C ATOM 56 C UNL 1 -4.472 -5.334 0.611 0.00 0.00 +0.000 C ATOM 57 H UNL 1 -3.561 -4.985 -1.162 0.00 0.00 +0.000 HD ENDBRANCH 52 54 BRANCH 53 58 ATOM 58 O UNL 1 -3.211 -2.946 1.326 0.00 0.00 +0.000 OA ATOM 59 H UNL 1 -2.825 -3.231 2.169 0.00 0.00 +0.000 HD ENDBRANCH 53 58 ENDBRANCH 46 47 ENDBRANCH 10 46 TORSDOF 12