REMARK Name = BDB023128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.327 -0.217 0.006 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.780 0.570 -0.329 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.679 -1.329 0.564 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.265 -2.193 1.199 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.752 -1.331 0.311 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.512 -2.288 0.940 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.809 -2.089 0.589 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.908 -1.014 -0.278 0.00 0.00 +0.056 A ATOM 9 C LIG 1 4.182 -0.664 -0.735 0.00 0.00 +0.136 A ATOM 10 C LIG 1 5.300 -1.393 -0.313 0.00 0.00 +0.062 A ATOM 11 C LIG 1 5.171 -2.484 0.558 0.00 0.00 +0.036 A ATOM 12 F LIG 1 4.346 0.372 -1.569 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.896 -2.844 1.029 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.584 -0.536 -0.462 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 6.312 -3.193 0.990 0.00 0.00 -0.330 N ATOM 16 C LIG 1 6.373 -4.549 1.450 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.891 -4.449 1.277 0.00 0.00 +0.038 C ATOM 18 C LIG 1 7.586 -3.282 0.336 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.894 0.186 0.419 0.00 0.00 +0.082 S ATOM 20 O LIG 1 -3.736 -0.831 -0.171 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.914 0.509 1.829 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -4.446 2.026 -0.939 0.00 0.00 +0.151 A ATOM 23 C LIG 1 -3.175 1.721 -0.439 0.00 0.00 +0.191 A ATOM 24 C LIG 1 -2.136 2.649 -0.604 0.00 0.00 +0.151 A ATOM 25 C LIG 1 -2.354 3.840 -1.308 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -3.623 4.139 -1.798 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.670 3.244 -1.596 0.00 0.00 +0.048 A BRANCH 22 28 ATOM 28 O LIG 1 -5.528 1.230 -0.689 0.00 0.00 -0.490 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.969 0.546 -1.872 0.00 0.00 +0.229 C BRANCH 29 31 ATOM 30 C LIG 1 -7.679 -1.125 -2.670 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -7.172 -0.310 -1.494 0.00 0.00 +0.038 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 22 28 BRANCH 24 32 ATOM 32 O LIG 1 -0.875 2.380 -0.134 0.00 0.00 -0.490 OA BRANCH 32 33 ATOM 33 C LIG 1 -0.507 3.285 0.924 0.00 0.00 +0.229 C BRANCH 33 34 ATOM 34 C LIG 1 0.688 2.677 1.656 0.00 0.00 +0.038 C ATOM 35 C LIG 1 1.184 3.585 2.767 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 24 32 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 10