REMARK Name = BDB035553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.106 -0.094 0.717 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.325 0.261 1.308 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.598 1.116 2.131 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.351 -0.623 0.738 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.710 -0.647 0.990 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.500 -1.570 0.285 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.878 -2.457 -0.626 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.488 -2.427 -0.866 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.742 -1.483 -0.168 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.278 -1.190 -0.229 0.00 0.00 +0.150 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -2.544 2.269 1.925 0.00 0.00 +0.123 A ATOM 12 C LIG 1 -3.656 1.789 1.234 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -3.575 0.670 0.382 0.00 0.00 -0.028 A ATOM 14 C LIG 1 -2.298 0.067 0.259 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -1.153 0.533 0.925 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -1.306 1.636 1.768 0.00 0.00 +0.069 A BRANCH 13 17 ATOM 17 C LIG 1 -4.832 0.085 -0.433 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -5.288 -1.363 -0.034 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -6.754 -0.926 -0.232 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -6.279 0.528 -0.033 0.00 0.00 +0.051 C BRANCH 17 21 ATOM 21 C LIG 1 -4.523 0.195 -1.990 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -4.630 1.290 -2.801 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.064 2.616 -2.462 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -4.191 0.892 -4.027 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -3.812 -0.363 -3.974 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -4.012 -0.801 -2.688 0.00 0.00 -0.134 NA ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 O LIG 1 -7.369 -1.182 -1.512 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -7.714 -2.534 -1.779 0.00 0.00 +0.194 C ENDBRANCH 19 27 ENDBRANCH 13 17 BRANCH 11 29 ATOM 29 O LIG 1 -2.529 3.333 2.784 0.00 0.00 -0.492 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.633 3.596 3.973 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -3.691 4.148 2.914 0.00 0.00 +0.225 C ENDBRANCH 29 31 ENDBRANCH 11 29 ENDBRANCH 1 15 BRANCH 8 32 ATOM 32 C LIG 1 1.835 -3.366 -1.843 0.00 0.00 +0.418 C ATOM 33 F LIG 1 1.283 -2.710 -2.898 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.690 -4.281 -2.374 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.826 -4.082 -1.276 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.996 -1.655 0.518 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.620 -0.330 0.503 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 6.258 0.186 -0.297 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 8.090 -0.406 0.551 0.00 0.00 +0.017 C ATOM 40 C LIG 1 8.647 -0.795 -0.851 0.00 0.00 +0.022 C ATOM 41 C LIG 1 9.624 0.395 -0.725 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.632 1.030 0.275 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.662 -1.083 1.786 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 10