REMARK Name = BDB011837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.634 1.242 -0.776 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.281 1.657 -1.309 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.007 2.868 -1.340 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.603 0.685 -1.771 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.312 -0.727 -1.991 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.641 -1.539 -1.303 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.691 -2.926 -1.619 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.087 -3.513 -2.616 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.956 -2.717 -3.335 0.00 0.00 +0.021 A ATOM 10 N LIG 1 1.513 -1.116 -0.229 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.733 -1.785 0.022 0.00 0.00 +0.251 C ATOM 12 O LIG 1 3.336 -2.482 -0.793 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.060 -1.360 -3.023 0.00 0.00 +0.026 A ATOM 14 C LIG 1 1.347 0.223 0.313 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.326 -1.679 1.381 0.00 0.00 +0.037 A ATOM 16 C LIG 1 2.535 -1.896 2.518 0.00 0.00 +0.016 A ATOM 17 C LIG 1 3.114 -1.818 3.786 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.472 -1.538 3.906 0.00 0.00 +0.123 A ATOM 19 F LIG 1 5.023 -1.464 5.125 0.00 0.00 -0.205 F ATOM 20 C LIG 1 5.267 -1.338 2.782 0.00 0.00 +0.039 A ATOM 21 C LIG 1 4.695 -1.418 1.511 0.00 0.00 +0.016 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 3.656 2.443 0.027 0.00 0.00 +0.230 C ATOM 23 N LIG 1 2.308 2.439 -0.265 0.00 0.00 -0.301 N ATOM 24 H LIG 1 1.791 3.311 -0.332 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 4.331 1.422 -0.077 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 4.196 3.832 0.447 0.00 0.00 +0.137 C ATOM 27 C LIG 1 4.394 4.720 -0.779 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 6.607 3.331 0.684 0.00 0.00 +0.101 C ATOM 29 N LIG 1 5.373 3.749 1.338 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 5.530 4.663 1.760 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 8 31 ATOM 31 C LIG 1 0.005 -4.917 -2.888 0.00 0.00 +0.099 C ATOM 32 N LIG 1 0.050 -6.053 -3.120 0.00 0.00 -0.191 NA ENDBRANCH 8 31 BRANCH 4 33 ATOM 33 C LIG 1 -1.940 1.211 -2.126 0.00 0.00 +0.171 C BRANCH 33 34 ATOM 34 C LIG 1 -3.071 0.478 -1.453 0.00 0.00 +0.089 A ATOM 35 C LIG 1 -4.259 0.008 -2.068 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -4.988 -0.589 -1.041 0.00 0.00 +0.075 A ATOM 37 C LIG 1 -6.195 -1.267 -1.300 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -6.686 -1.270 -2.609 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.995 -0.634 -3.634 0.00 0.00 +0.001 A ATOM 40 N LIG 1 -4.250 -0.372 0.120 0.00 0.00 -0.231 N ATOM 41 C LIG 1 -4.778 0.006 -3.379 0.00 0.00 +0.012 A ATOM 42 N LIG 1 -3.054 0.212 -0.141 0.00 0.00 -0.169 NA BRANCH 40 43 ATOM 43 C LIG 1 -4.645 -0.596 1.471 0.00 0.00 +0.083 A ATOM 44 C LIG 1 -3.707 -0.910 2.473 0.00 0.00 +0.077 A ATOM 45 C LIG 1 -4.148 -1.071 3.799 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -5.493 -0.920 4.133 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -6.418 -0.606 3.143 0.00 0.00 +0.002 A ATOM 48 C LIG 1 -6.000 -0.441 1.821 0.00 0.00 +0.029 A BRANCH 44 49 ATOM 49 C LIG 1 -2.318 -1.177 2.220 0.00 0.00 +0.101 C ATOM 50 N LIG 1 -1.196 -1.452 2.103 0.00 0.00 -0.191 NA ENDBRANCH 44 49 ENDBRANCH 40 43 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 9