REMARK Name = BDB043047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.845 0.387 0.333 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -2.055 1.670 0.197 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -0.969 2.497 0.204 0.00 0.00 +0.163 A ATOM 4 N LIG 1 0.344 2.022 0.341 0.00 0.00 -0.200 N ATOM 5 N LIG 1 1.246 3.059 0.310 0.00 0.00 -0.171 NA ATOM 6 C LIG 1 0.498 4.153 0.167 0.00 0.00 +0.141 A ATOM 7 C LIG 1 0.596 0.629 0.480 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -0.866 3.863 0.095 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -0.468 -0.195 0.480 0.00 0.00 +0.087 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.053 4.837 -0.070 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -2.083 6.114 0.728 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -1.865 6.164 -0.757 0.00 0.00 +0.009 C ENDBRANCH 8 10 BRANCH 1 13 ATOM 13 N LIG 1 -2.911 -0.493 0.337 0.00 0.00 -0.329 N ATOM 14 H LIG 1 -2.715 -1.400 0.743 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -4.289 -0.049 0.514 0.00 0.00 +0.109 C BRANCH 15 17 ATOM 16 C LIG 1 -5.377 -2.366 0.375 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -5.285 -0.949 -0.232 0.00 0.00 +0.037 C ATOM 18 C LIG 1 -4.998 -1.018 -1.738 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -6.058 -1.863 -2.459 0.00 0.00 +0.081 C ATOM 20 N LIG 1 -6.532 -3.024 -1.696 0.00 0.00 -0.314 NA ATOM 21 H LIG 1 -6.739 -3.788 -2.340 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -5.551 -3.459 -0.699 0.00 0.00 +0.112 C BRANCH 16 23 ATOM 23 O LIG 1 -6.509 -2.397 1.255 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 -7.288 -2.453 0.666 0.00 0.00 +0.210 HD ENDBRANCH 16 23 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 25 ATOM 25 N LIG 1 1.891 0.128 0.619 0.00 0.00 -0.323 N ATOM 26 H LIG 1 1.994 -0.878 0.486 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 3.133 0.827 0.308 0.00 0.00 +0.160 C BRANCH 27 28 ATOM 28 C LIG 1 4.342 -0.070 0.283 0.00 0.00 +0.077 A ATOM 29 N LIG 1 4.205 -1.434 0.095 0.00 0.00 -0.230 NA ATOM 30 C LIG 1 5.428 -1.927 0.129 0.00 0.00 +0.156 A ATOM 31 N LIG 1 6.365 -0.919 0.333 0.00 0.00 -0.305 N ATOM 32 C LIG 1 7.738 -1.137 0.417 0.00 0.00 +0.105 A ATOM 33 C LIG 1 8.226 -2.389 0.295 0.00 0.00 +0.073 A ATOM 34 C LIG 1 7.266 -3.477 0.079 0.00 0.00 +0.037 A ATOM 35 C LIG 1 5.940 -3.252 0.001 0.00 0.00 +0.084 A ATOM 36 CL LIG 1 4.837 -4.551 -0.253 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 5.674 0.261 0.428 0.00 0.00 +0.117 A BRANCH 33 38 ATOM 38 C LIG 1 9.685 -2.738 0.371 0.00 0.00 +0.419 C ATOM 39 F LIG 1 10.467 -1.650 0.588 0.00 0.00 -0.166 F ATOM 40 F LIG 1 10.120 -3.314 -0.777 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.938 -3.613 1.375 0.00 0.00 -0.166 F ENDBRANCH 33 38 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 9