REMARK Name = BDB061101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.184 -0.624 2.046 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -2.003 -0.671 0.831 0.00 0.00 +0.243 C ATOM 3 N LIG 1 -3.005 -0.321 -0.096 0.00 0.00 -0.293 N ATOM 4 C LIG 1 -2.601 0.405 -1.304 0.00 0.00 +0.143 C ATOM 5 C LIG 1 -2.266 1.833 -0.950 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -1.075 2.230 -0.314 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.108 3.542 0.196 0.00 0.00 +0.120 A ATOM 8 N LIG 1 -2.098 4.457 0.028 0.00 0.00 -0.250 NA ATOM 9 C LIG 1 -3.189 4.080 -0.673 0.00 0.00 +0.144 A ATOM 10 C LIG 1 0.179 1.422 -0.143 0.00 0.00 +0.003 C ATOM 11 C LIG 1 0.301 -0.090 -0.251 0.00 0.00 +0.148 C ATOM 12 N LIG 1 1.505 -0.527 0.462 0.00 0.00 -0.254 N ATOM 13 C LIG 1 2.623 0.248 0.369 0.00 0.00 +0.189 C ATOM 14 N LIG 1 2.604 1.511 0.057 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 1.196 -1.625 1.198 0.00 0.00 +0.186 C ATOM 16 N LIG 1 -0.003 -2.115 1.142 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 1.363 2.083 -0.073 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -3.305 2.778 -1.149 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -0.710 -1.167 0.205 0.00 0.00 +0.217 C ENDROOT BRANCH 9 20 ATOM 20 C LIG 1 -4.336 5.063 -0.877 0.00 0.00 +0.434 C ATOM 21 F LIG 1 -3.953 6.370 -0.888 0.00 0.00 -0.164 F ATOM 22 F LIG 1 -4.984 4.864 -2.065 0.00 0.00 -0.164 F ATOM 23 F LIG 1 -5.298 4.955 0.083 0.00 0.00 -0.164 F ENDBRANCH 9 20 BRANCH 13 24 ATOM 24 N LIG 1 3.829 -0.328 0.640 0.00 0.00 -0.312 N ATOM 25 H LIG 1 4.534 0.404 0.642 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 4.292 -1.477 -0.123 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 5.674 -1.859 0.316 0.00 0.00 +0.012 A ATOM 28 C LIG 1 6.814 -1.187 -0.117 0.00 0.00 +0.005 A ATOM 29 C LIG 1 6.954 -0.005 -1.003 0.00 0.00 +0.080 C ATOM 30 C LIG 1 8.463 -0.050 -1.242 0.00 0.00 +0.234 C ATOM 31 O LIG 1 9.090 -0.779 -0.163 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 8.075 -1.548 0.344 0.00 0.00 +0.124 A ATOM 33 C LIG 1 8.265 -2.575 1.246 0.00 0.00 +0.049 A ATOM 34 C LIG 1 7.139 -3.268 1.688 0.00 0.00 +0.042 A ATOM 35 C LIG 1 5.865 -2.909 1.226 0.00 0.00 +0.129 A ATOM 36 F LIG 1 4.806 -3.597 1.675 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 13 24 BRANCH 3 37 ATOM 37 C LIG 1 -4.339 -0.055 0.479 0.00 0.00 +0.142 C BRANCH 37 38 ATOM 38 C LIG 1 -5.537 -0.369 -0.441 0.00 0.00 +0.161 C ATOM 39 O LIG 1 -6.708 0.279 0.097 0.00 0.00 -0.370 OA ATOM 40 C LIG 1 -7.698 -0.638 0.579 0.00 0.00 +0.188 C ATOM 41 C LIG 1 -7.068 -1.811 1.326 0.00 0.00 +0.188 C ATOM 42 O LIG 1 -6.164 -2.572 0.515 0.00 0.00 -0.375 OA ATOM 43 C LIG 1 -5.735 -1.878 -0.659 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 6