REMARK Name = BDB042010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.027 -2.263 0.801 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -1.929 -0.747 1.008 0.00 0.00 +0.072 C ATOM 3 N LIG 1 -3.219 0.024 1.034 0.00 0.00 -0.283 NA ATOM 4 C LIG 1 -2.887 1.458 1.319 0.00 0.00 +0.072 C ATOM 5 C LIG 1 -2.428 1.643 2.778 0.00 0.00 +0.026 C ATOM 6 C LIG 1 -1.854 2.076 0.347 0.00 0.00 +0.126 C ATOM 7 N LIG 1 -0.646 1.267 0.195 0.00 0.00 -0.295 N ATOM 8 C LIG 1 0.542 1.932 -0.095 0.00 0.00 +0.247 C ATOM 9 O LIG 1 0.689 3.148 -0.022 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.858 -0.175 0.039 0.00 0.00 +0.126 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 1.721 1.145 -0.502 0.00 0.00 +0.040 A ATOM 12 C LIG 1 2.829 1.105 0.360 0.00 0.00 +0.019 A ATOM 13 C LIG 1 3.941 0.390 -0.050 0.00 0.00 -0.014 A ATOM 14 C LIG 1 5.232 0.152 0.658 0.00 0.00 +0.144 C ATOM 15 N LIG 1 6.015 -0.571 -0.341 0.00 0.00 -0.282 N ATOM 16 C LIG 1 5.238 -0.930 -1.438 0.00 0.00 +0.251 C ATOM 17 O LIG 1 5.541 -1.671 -2.352 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.947 -0.259 -1.285 0.00 0.00 +0.077 A ATOM 19 C LIG 1 2.869 -0.210 -2.144 0.00 0.00 +0.137 A ATOM 20 F LIG 1 2.884 -0.825 -3.331 0.00 0.00 -0.205 F ATOM 21 C LIG 1 1.741 0.508 -1.757 0.00 0.00 +0.052 A BRANCH 15 22 ATOM 22 C LIG 1 7.300 -1.216 -0.041 0.00 0.00 +0.163 C ATOM 23 C LIG 1 7.896 -0.758 1.300 0.00 0.00 +0.240 C ATOM 24 O LIG 1 7.426 -1.097 2.386 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 8.892 0.188 1.246 0.00 0.00 -0.255 N ATOM 26 H LIG 1 9.210 0.542 2.138 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 9.292 0.910 0.151 0.00 0.00 +0.219 C ATOM 28 O LIG 1 9.986 1.915 0.281 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 8.778 0.451 -1.191 0.00 0.00 +0.098 C ATOM 30 C LIG 1 8.348 -1.007 -1.141 0.00 0.00 +0.041 C ENDBRANCH 15 22 ENDBRANCH 8 11 BRANCH 3 31 ATOM 31 C LIG 1 -4.059 -0.158 -0.203 0.00 0.00 +0.118 C BRANCH 31 32 ATOM 32 C LIG 1 -4.796 -1.508 -0.248 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -5.367 -2.082 0.901 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.060 -3.292 0.828 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.203 -3.940 -0.396 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.659 -3.378 -1.549 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.965 -2.169 -1.478 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -5.095 0.949 -0.476 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -6.132 1.235 0.430 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -7.067 2.235 0.156 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.984 2.962 -1.029 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.968 2.688 -1.943 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.033 1.688 -1.671 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 3 31 TORSDOF 5