REMARK Name = BDB037702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.020 -2.834 1.242 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.066 -1.977 0.998 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.977 -0.593 1.033 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.268 -0.112 0.710 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.097 -1.137 0.458 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.319 0.093 1.345 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.455 -0.805 0.778 0.00 0.00 +0.168 C ATOM 8 N LIG 1 -2.381 -2.257 0.689 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.298 -2.233 1.349 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.278 -2.837 1.797 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.739 1.276 0.616 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.212 1.679 -0.623 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.186 0.929 -1.845 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -3.420 1.881 -2.986 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -3.582 3.260 -2.397 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -2.120 1.128 -2.880 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.646 3.061 -0.860 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -2.684 2.049 1.571 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.011 3.299 -0.345 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -6.091 3.505 0.035 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.040 -3.533 0.408 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.567 -3.513 0.645 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.310 -3.276 -0.659 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.064 -4.304 -1.619 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.784 -4.928 -1.539 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.709 -3.990 -1.022 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 1.437 -0.916 -0.695 0.00 0.00 -0.298 N ATOM 28 H LIG 1 0.639 -1.402 -1.091 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 1.994 -0.056 -1.620 0.00 0.00 +0.270 C ATOM 30 O LIG 1 1.444 -0.035 -2.727 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 3.163 0.749 -1.270 0.00 0.00 +0.163 A ATOM 32 S LIG 1 3.549 2.157 -2.195 0.00 0.00 -0.066 S ATOM 33 C LIG 1 4.884 2.437 -1.182 0.00 0.00 +0.027 A ATOM 34 C LIG 1 5.840 3.578 -1.314 0.00 0.00 +0.128 C ATOM 35 N LIG 1 6.631 3.785 -0.076 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 7.125 2.493 0.465 0.00 0.00 +0.090 C ATOM 37 C LIG 1 6.037 1.450 0.814 0.00 0.00 +0.071 C ATOM 38 C LIG 1 5.875 4.539 0.923 0.00 0.00 +0.105 C ATOM 39 C LIG 1 4.976 1.443 -0.232 0.00 0.00 +0.055 A ATOM 40 N LIG 1 3.993 0.480 -0.277 0.00 0.00 -0.239 NA ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 0.465 1.524 0.871 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.197 2.679 1.808 0.00 0.00 +0.004 C ATOM 43 C LIG 1 1.602 2.378 1.391 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.470 -4.456 3.045 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.055 -4.247 1.597 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 7