REMARK Name = BDB041017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.293 0.110 -0.807 0.00 0.00 +0.171 C ATOM 2 C LIG 1 -0.429 -0.770 0.249 0.00 0.00 +0.083 C ATOM 3 C LIG 1 -1.755 -0.182 0.614 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.843 -0.652 1.386 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.782 0.288 1.540 0.00 0.00 -0.170 NA ATOM 6 N LIG 1 -3.333 1.375 0.854 0.00 0.00 -0.218 N ATOM 7 C LIG 1 -3.021 -1.976 2.036 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.052 1.140 0.371 0.00 0.00 +0.133 A ATOM 9 N LIG 1 -1.161 2.046 -0.161 0.00 0.00 -0.268 N ATOM 10 H LIG 1 -1.304 3.045 -0.079 0.00 0.00 +0.156 HD ATOM 11 C LIG 1 0.075 1.632 -0.607 0.00 0.00 +0.240 C ATOM 12 O LIG 1 0.901 2.474 -0.968 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 -0.669 -2.183 -0.272 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.062 -3.246 0.290 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -0.107 -4.552 -0.173 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -1.001 -4.802 -1.205 0.00 0.00 +0.123 A ATOM 17 F LIG 1 -1.162 -6.055 -1.650 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -1.728 -3.771 -1.787 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -1.560 -2.463 -1.327 0.00 0.00 +0.007 A ENDBRANCH 2 13 BRANCH 6 20 ATOM 20 C LIG 1 -4.171 2.518 0.709 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -3.942 3.485 -0.279 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -4.788 4.593 -0.387 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.872 4.738 0.477 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.123 3.768 1.445 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -5.282 2.658 1.556 0.00 0.00 +0.028 A ENDBRANCH 6 20 BRANCH 1 27 ATOM 26 C LIG 1 2.623 -0.167 0.031 0.00 0.00 +0.245 C ATOM 27 N LIG 1 1.719 -0.180 -1.011 0.00 0.00 -0.299 N ATOM 28 H LIG 1 2.089 0.108 -1.909 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 2.302 -0.048 1.207 0.00 0.00 -0.270 OA BRANCH 26 33 ATOM 30 C LIG 1 7.403 0.839 1.096 0.00 0.00 +0.044 C ATOM 31 C LIG 1 6.380 0.239 0.177 0.00 0.00 -0.050 A ATOM 32 C LIG 1 5.016 0.309 0.495 0.00 0.00 +0.016 A ATOM 33 C LIG 1 4.059 -0.270 -0.348 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.468 -0.954 -1.499 0.00 0.00 +0.013 A ATOM 35 C LIG 1 5.825 -1.040 -1.811 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.775 -0.448 -0.977 0.00 0.00 +0.003 A ENDBRANCH 26 33 ENDBRANCH 1 27 TORSDOF 4