REMARK Name = BDB043958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 0.609 -0.844 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.576 0.822 -0.072 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.333 1.369 -0.268 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.135 2.333 -0.009 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.835 -0.326 -0.438 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.618 1.752 0.594 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -5.691 0.965 -0.441 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -4.890 1.040 0.659 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -4.910 0.185 1.199 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -5.600 1.688 -1.419 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -6.553 -0.061 -0.273 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -6.675 -0.925 -2.573 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -7.453 -0.456 -1.337 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -8.447 0.663 -1.672 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -8.235 -1.652 -0.768 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.168 2.265 1.974 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -2.886 1.185 2.997 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.933 0.633 3.749 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -3.685 -0.385 4.671 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.387 -0.854 4.859 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.334 -0.299 4.132 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.581 0.716 3.206 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 1.079 1.222 -0.316 0.00 0.00 +0.234 C ATOM 24 N LIG 1 2.188 0.420 -0.469 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.079 -0.491 -0.901 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.113 2.338 0.200 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.527 0.804 0.001 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 4.597 0.286 -0.994 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 4.795 -1.246 -1.132 0.00 0.00 -0.009 C ATOM 30 C LIG 1 5.810 -1.790 -0.100 0.00 0.00 +0.003 C ATOM 31 C LIG 1 6.629 -2.962 -0.634 0.00 0.00 +0.000 C ATOM 32 C LIG 1 7.446 -2.565 -1.863 0.00 0.00 +0.000 C ATOM 33 C LIG 1 6.735 -1.549 -2.757 0.00 0.00 +0.000 C ATOM 34 C LIG 1 5.223 -1.605 -2.577 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 3.764 0.384 1.481 0.00 0.00 +0.142 C BRANCH 35 36 ATOM 36 O LIG 1 3.295 -0.970 1.638 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 2.353 -0.969 1.392 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.067 1.249 2.568 0.00 0.00 +0.069 C BRANCH 38 39 ATOM 39 C LIG 1 3.435 2.742 2.488 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 N LIG 1 2.593 3.500 3.430 0.00 0.00 -0.110 NA ATOM 41 N LIG 1 2.769 4.732 3.425 0.00 0.00 -0.167 NA ATOM 42 N LIG 1 2.935 5.859 3.423 0.00 0.00 +0.068 NA ENDBRANCH 39 40 ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 C LIG 1 3.409 0.704 3.973 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 O LIG 1 4.804 0.828 4.232 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 4.964 0.422 5.103 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 -0.248 0.624 -2.383 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -0.541 -0.719 -2.967 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -1.667 -1.448 -2.661 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -2.387 -1.191 -1.990 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -1.603 -2.616 -3.365 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.523 -2.671 -4.113 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.143 -1.498 -3.876 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20