REMARK Name = BDB057085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.647 1.401 -1.062 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 1.824 0.358 -0.437 0.00 0.00 +0.307 C ATOM 3 N LIG 1 0.796 -0.234 0.322 0.00 0.00 -0.278 N ATOM 4 N LIG 1 3.012 -0.341 -0.418 0.00 0.00 -0.269 N ATOM 5 H LIG 1 2.924 -1.327 -0.225 0.00 0.00 +0.156 HD ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.521 0.443 0.288 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -1.728 -0.508 0.424 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.936 0.160 1.092 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -3.043 1.551 0.657 0.00 0.00 -0.298 NA ATOM 10 C LIG 1 -1.917 2.364 1.146 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -0.608 1.583 1.309 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 -4.326 2.173 1.017 0.00 0.00 +0.119 C BRANCH 12 13 ATOM 13 C LIG 1 -5.503 1.608 0.247 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -6.629 1.116 0.926 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -7.718 0.610 0.213 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -7.683 0.600 -1.177 0.00 0.00 +0.123 A ATOM 17 F LIG 1 -8.729 0.114 -1.858 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -6.582 1.088 -1.869 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -5.494 1.595 -1.158 0.00 0.00 +0.008 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 20 ATOM 20 C LIG 1 4.255 0.066 -0.942 0.00 0.00 +0.035 A ATOM 21 C LIG 1 4.547 1.378 -1.319 0.00 0.00 +0.035 A ATOM 22 C LIG 1 5.816 1.722 -1.819 0.00 0.00 +0.057 A ATOM 23 C LIG 1 6.795 0.725 -1.938 0.00 0.00 +0.012 A ATOM 24 C LIG 1 6.515 -0.584 -1.553 0.00 0.00 +0.002 A ATOM 25 C LIG 1 5.253 -0.910 -1.053 0.00 0.00 +0.023 A BRANCH 22 26 ATOM 26 C LIG 1 6.098 3.145 -2.232 0.00 0.00 +0.417 C ATOM 27 F LIG 1 7.422 3.386 -2.460 0.00 0.00 -0.166 F ATOM 28 F LIG 1 5.456 3.496 -3.381 0.00 0.00 -0.166 F ATOM 29 F LIG 1 5.717 4.054 -1.291 0.00 0.00 -0.166 F ENDBRANCH 22 26 ENDBRANCH 4 20 BRANCH 3 30 ATOM 30 C LIG 1 1.106 -1.086 1.478 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 1.367 -2.540 1.141 0.00 0.00 -0.030 A ATOM 32 C LIG 1 2.171 -3.305 2.001 0.00 0.00 +0.005 A ATOM 33 C LIG 1 2.430 -4.649 1.728 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.882 -5.249 0.597 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.072 -4.506 -0.259 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.811 -3.162 0.013 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 7