REMARK Name = BDB030514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.174 -1.260 -0.857 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.029 -0.830 -0.187 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.084 -0.189 0.994 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.223 -1.133 -0.726 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.347 -1.808 -1.879 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.796 -2.186 -2.462 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -2.036 -1.957 -2.006 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.378 -0.658 -0.063 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.275 -0.818 0.936 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.646 -1.137 -0.608 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.821 -0.541 0.188 0.00 0.00 +0.037 C ATOM 12 C LIG 1 5.155 -1.159 -0.278 0.00 0.00 +0.133 C ATOM 13 C LIG 1 5.857 -0.274 -1.326 0.00 0.00 +0.116 C ATOM 14 N LIG 1 6.124 1.114 -0.900 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 5.249 1.565 0.191 0.00 0.00 +0.085 C ATOM 16 C LIG 1 3.838 0.997 0.059 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 6.029 -1.330 0.848 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 5.624 -1.993 1.434 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 7.554 1.301 -0.578 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 7.897 2.776 -0.352 0.00 0.00 +0.225 C ATOM 21 O LIG 1 8.002 3.611 -1.246 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 8.094 3.138 0.954 0.00 0.00 -0.328 N ATOM 23 H LIG 1 8.208 4.128 1.123 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 7.741 2.564 1.707 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -3.486 -1.002 -0.431 0.00 0.00 -0.309 N BRANCH 25 27 ATOM 26 C LIG 1 -4.281 -3.274 0.191 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -4.451 -2.074 -0.733 0.00 0.00 +0.103 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 -3.717 -0.166 0.754 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 C LIG 1 -5.110 0.418 0.796 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.953 0.175 1.881 0.00 0.00 +0.129 A ATOM 31 F LIG 1 -5.536 -0.598 2.894 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -7.233 0.720 1.942 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -7.705 1.531 0.899 0.00 0.00 +0.058 A ATOM 34 C LIG 1 -6.859 1.793 -0.189 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -5.575 1.242 -0.241 0.00 0.00 +0.008 A BRANCH 33 36 ATOM 36 C LIG 1 -9.083 2.140 0.972 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -9.089 3.322 1.647 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -9.618 2.404 -0.253 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.984 1.340 1.606 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11