REMARK Name = BDB010135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.890 -1.345 -1.012 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.534 -1.133 -1.240 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.045 -1.562 -2.424 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.381 -1.302 -2.465 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.640 -0.671 -1.346 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.621 -2.174 -3.417 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.929 -2.307 -3.131 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.506 -0.526 -0.570 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.577 -1.935 -2.008 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.523 -0.982 0.177 0.00 0.00 -0.324 N ATOM 11 H LIG 1 -2.047 -1.444 0.947 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 -4.702 -0.058 -0.487 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -3.980 -1.193 0.247 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 -4.416 -1.176 1.718 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -5.874 -1.618 2.030 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -5.325 -2.272 3.313 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.970 -2.385 2.590 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 N LIG 1 2.843 -0.182 -0.936 0.00 0.00 -0.300 N ATOM 19 C LIG 1 3.268 0.986 -1.733 0.00 0.00 +0.132 C BRANCH 18 20 ATOM 20 C LIG 1 3.894 -1.222 -0.874 0.00 0.00 +0.142 C BRANCH 20 21 ATOM 21 C LIG 1 5.035 -0.787 0.021 0.00 0.00 -0.030 A ATOM 22 C LIG 1 6.321 -0.591 -0.504 0.00 0.00 +0.005 A ATOM 23 C LIG 1 7.370 -0.189 0.324 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.147 0.019 1.684 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.875 -0.174 2.218 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.824 -0.576 1.392 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 5 18 BRANCH 7 27 ATOM 27 C LIG 1 -2.737 -2.972 -4.212 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -3.932 -3.213 -4.168 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -1.953 -3.289 -5.282 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -1.022 -3.010 -5.112 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 0.469 0.125 0.730 0.00 0.00 +0.160 C BRANCH 31 32 ATOM 32 C LIG 1 0.339 1.626 0.627 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.864 2.224 0.227 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.973 3.614 0.138 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.120 4.437 0.442 0.00 0.00 +0.055 A ATOM 36 C LIG 1 1.320 3.841 0.855 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.428 2.451 0.944 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.003 5.939 0.367 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.373 6.488 1.556 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.926 6.358 -0.543 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.164 6.552 0.019 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 11