REMARK Name = BDB044146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.419 0.548 -1.229 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.017 0.339 -0.929 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.095 0.768 -1.843 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.778 -0.045 -0.457 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.651 -0.815 0.495 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.252 -0.245 -0.405 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.410 0.772 -0.546 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 4.495 1.198 -1.917 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 5.158 1.917 -1.935 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.194 1.992 0.365 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 5.601 3.162 0.262 0.00 0.00 -0.158 S BRANCH 11 12 ATOM 12 C LIG 1 6.776 2.316 1.378 0.00 0.00 +0.072 C BRANCH 12 14 ATOM 13 C LIG 1 7.970 4.428 2.194 0.00 0.00 +0.008 C ATOM 14 C LIG 1 8.121 3.042 1.563 0.00 0.00 -0.007 C ATOM 15 C LIG 1 8.929 3.124 0.266 0.00 0.00 +0.008 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 3.558 -1.565 -1.155 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 3.731 -2.776 -0.214 0.00 0.00 -0.009 C ATOM 18 C LIG 1 4.968 -2.638 0.690 0.00 0.00 +0.003 C ATOM 19 C LIG 1 5.164 -3.869 1.575 0.00 0.00 +0.000 C ATOM 20 C LIG 1 5.236 -5.149 0.750 0.00 0.00 +0.000 C ATOM 21 C LIG 1 4.017 -5.299 -0.152 0.00 0.00 +0.000 C ATOM 22 C LIG 1 3.819 -4.071 -1.039 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.651 -0.028 -0.700 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.726 0.035 0.315 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.809 -0.081 -1.434 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -2.850 0.208 -2.630 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.029 -0.612 -0.660 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -5.220 -0.279 -1.431 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -5.178 -0.389 -2.436 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -6.159 0.597 -0.989 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -6.210 1.071 0.134 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -7.018 0.851 -2.001 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -8.163 1.718 -1.797 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -9.116 1.143 -0.742 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -8.886 1.731 -3.153 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -7.731 3.149 -1.460 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.877 -2.129 -0.472 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -4.905 -2.715 0.466 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -6.100 -3.255 -0.032 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -7.054 -3.782 0.840 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.825 -3.772 2.215 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.643 -3.232 2.719 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.688 -2.704 1.850 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 -0.430 2.084 -1.183 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 C LIG 1 -0.474 2.652 0.199 0.00 0.00 +0.061 A ATOM 46 N LIG 1 -1.264 2.087 1.176 0.00 0.00 -0.241 NA ATOM 47 C LIG 1 -1.089 2.830 2.244 0.00 0.00 +0.196 A ATOM 48 N LIG 1 -0.218 3.853 2.005 0.00 0.00 -0.351 N ATOM 49 H LIG 1 0.062 4.559 2.671 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.188 3.752 0.703 0.00 0.00 +0.107 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19