REMARK Name = BDB030525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.352 -1.559 -0.461 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.443 -1.174 -1.237 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.264 -0.304 -2.246 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.690 -1.720 -0.947 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.813 -2.648 0.030 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.704 -2.970 0.710 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.477 -2.468 0.521 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.923 -1.028 -0.774 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -0.808 -0.033 -0.953 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -1.967 -1.327 0.201 0.00 0.00 +0.106 C BRANCH 10 14 ATOM 11 N LIG 1 -5.746 0.787 0.360 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 -5.798 -0.676 0.223 0.00 0.00 +0.085 C ATOM 13 C LIG 1 -4.456 -1.307 0.592 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -3.312 -0.745 -0.265 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -3.335 0.790 -0.199 0.00 0.00 +0.020 C ATOM 16 C LIG 1 -4.720 1.345 -0.539 0.00 0.00 +0.085 C BRANCH 11 17 ATOM 17 C LIG 1 -7.082 1.363 0.040 0.00 0.00 +0.180 C BRANCH 17 21 ATOM 18 N LIG 1 -6.580 3.043 1.739 0.00 0.00 -0.328 N ATOM 19 H LIG 1 -6.509 4.005 2.039 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -5.858 2.386 2.016 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 -7.187 2.808 0.535 0.00 0.00 +0.225 C ATOM 22 O LIG 1 -7.803 3.688 -0.054 0.00 0.00 -0.275 OA ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 23 ATOM 23 N LIG 1 3.856 -1.360 -1.674 0.00 0.00 -0.304 N BRANCH 23 24 ATOM 24 C LIG 1 5.066 -2.182 -1.469 0.00 0.00 +0.075 C ATOM 25 C LIG 1 6.082 -2.363 -2.565 0.00 0.00 +0.024 C ATOM 26 C LIG 1 5.207 -3.511 -2.161 0.00 0.00 +0.024 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 4.075 0.090 -1.845 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 4.182 0.855 -0.533 0.00 0.00 +0.059 A ATOM 29 N LIG 1 3.076 1.516 -0.098 0.00 0.00 -0.258 NA ATOM 30 C LIG 1 3.159 2.174 1.081 0.00 0.00 +0.123 A ATOM 31 C LIG 1 4.298 2.214 1.870 0.00 0.00 +0.073 A ATOM 32 C LIG 1 5.429 1.542 1.401 0.00 0.00 +0.016 A ATOM 33 C LIG 1 5.372 0.853 0.191 0.00 0.00 +0.025 A BRANCH 31 34 ATOM 34 C LIG 1 4.297 2.988 3.150 0.00 0.00 +0.419 C ATOM 35 F LIG 1 3.102 2.941 3.801 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.564 4.309 2.957 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.224 2.546 4.045 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 4 23 TORSDOF 10