REMARK Name = BDB008302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.849 2.643 1.091 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.038 3.595 2.170 0.00 0.00 +0.112 C ATOM 3 C LIG 1 -0.971 4.627 1.934 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -0.329 4.340 0.613 0.00 0.00 +0.016 C ATOM 5 C LIG 1 0.518 4.326 1.871 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -0.971 3.111 0.031 0.00 0.00 +0.112 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.767 -0.169 0.293 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.690 0.076 -0.534 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -2.734 1.002 -0.310 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -2.804 1.700 0.832 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -3.763 1.483 1.744 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -4.698 0.547 1.466 0.00 0.00 +0.121 A BRANCH 7 16 ATOM 13 C LIG 1 -6.631 -3.991 0.987 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -7.557 -2.789 0.721 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -6.856 -1.484 1.013 0.00 0.00 -0.284 NA ATOM 16 C LIG 1 -5.779 -1.251 -0.010 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -6.420 -1.261 -1.376 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -6.114 -0.501 -2.473 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -5.422 0.235 -2.523 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -6.916 -0.859 -3.537 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -7.802 -1.837 -3.083 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -8.760 -2.351 -3.978 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -8.788 -1.882 -5.297 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.887 -0.910 -5.724 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -6.934 -0.376 -4.851 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -7.499 -2.061 -1.714 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -8.207 -2.905 -0.699 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -7.849 -0.364 1.069 0.00 0.00 +0.125 C BRANCH 28 29 ATOM 29 C LIG 1 -8.822 -0.362 2.282 0.00 0.00 +0.119 C ATOM 30 F LIG 1 -9.738 -1.365 2.122 0.00 0.00 -0.241 F ATOM 31 C LIG 1 -8.117 -0.578 3.617 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -9.618 0.943 2.309 0.00 0.00 +0.048 C ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 5 33 ATOM 33 C LIG 1 1.118 3.058 2.407 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.209 2.619 1.523 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.450 3.397 1.748 0.00 0.00 +0.110 C ATOM 36 C LIG 1 4.622 2.918 0.856 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.877 1.470 1.064 0.00 0.00 -0.318 N ATOM 38 C LIG 1 6.087 1.055 0.467 0.00 0.00 +0.073 A ATOM 39 C LIG 1 7.095 2.010 0.116 0.00 0.00 +0.142 A ATOM 40 O LIG 1 6.956 3.370 0.298 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 8.307 1.638 -0.475 0.00 0.00 +0.061 A ATOM 42 C LIG 1 8.516 0.295 -0.689 0.00 0.00 +0.045 A ATOM 43 C LIG 1 9.676 -0.384 -1.275 0.00 0.00 +0.248 C ATOM 44 N LIG 1 9.360 -1.734 -1.339 0.00 0.00 -0.282 N ATOM 45 C LIG 1 8.107 -2.028 -0.658 0.00 0.00 +0.144 C ATOM 46 O LIG 1 10.704 0.169 -1.616 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 7.581 -0.671 -0.336 0.00 0.00 -0.016 A ATOM 48 C LIG 1 6.376 -0.307 0.249 0.00 0.00 +0.032 A ATOM 49 C LIG 1 3.666 0.644 0.891 0.00 0.00 +0.121 C ATOM 50 C LIG 1 5.892 3.698 1.196 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.503 1.187 1.758 0.00 0.00 +0.103 C BRANCH 44 52 ATOM 52 C LIG 1 10.310 -2.791 -1.667 0.00 0.00 +0.163 C ATOM 53 C LIG 1 11.253 -3.089 -0.490 0.00 0.00 +0.240 C ATOM 54 O LIG 1 10.934 -2.951 0.690 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 12.464 -3.655 -0.819 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.062 -3.900 -0.042 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.897 -4.054 -2.059 0.00 0.00 +0.219 C ATOM 58 O LIG 1 13.925 -4.712 -2.188 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.000 -3.729 -3.231 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.117 -2.526 -2.938 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 7