REMARK Name = BDB052793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.191 1.432 -1.360 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.080 1.556 -2.441 0.00 0.00 +0.033 C ATOM 3 C LIG 1 0.218 2.901 -3.174 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.558 2.980 -3.906 0.00 0.00 +0.081 C ATOM 5 N LIG 1 2.643 2.263 -3.241 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 3.539 2.691 -3.476 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 2.480 2.160 -1.794 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.310 1.363 -1.844 0.00 0.00 -0.043 A ATOM 9 C LIG 1 -1.945 2.351 -1.077 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.224 2.140 -0.546 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -3.886 0.933 -0.770 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -3.252 -0.061 -1.514 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.978 0.148 -2.045 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 -5.134 0.599 -0.319 0.00 0.00 -0.484 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.873 1.618 0.354 0.00 0.00 +0.306 C BRANCH 15 16 ATOM 16 C LIG 1 -7.202 1.054 0.683 0.00 0.00 +0.175 A ATOM 17 O LIG 1 -8.109 1.930 1.190 0.00 0.00 -0.356 OA ATOM 18 N LIG 1 -9.294 1.272 1.446 0.00 0.00 -0.078 NA ATOM 19 C LIG 1 -9.096 -0.010 1.101 0.00 0.00 +0.118 A ATOM 20 C LIG 1 -7.780 -0.189 0.602 0.00 0.00 +0.079 A BRANCH 19 21 ATOM 21 C LIG 1 -10.151 -1.006 1.214 0.00 0.00 +0.060 A ATOM 22 C LIG 1 -10.857 -1.242 2.405 0.00 0.00 +0.088 A ATOM 23 CL LIG 1 -10.484 -0.433 3.891 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 -11.878 -2.202 2.425 0.00 0.00 +0.142 A ATOM 25 F LIG 1 -12.561 -2.448 3.553 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -12.207 -2.936 1.288 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -11.503 -2.719 0.109 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -10.486 -1.764 0.081 0.00 0.00 +0.134 A ATOM 29 F LIG 1 -9.829 -1.586 -1.076 0.00 0.00 -0.205 F ENDBRANCH 19 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 31 ATOM 30 N LIG 1 2.053 -0.330 0.251 0.00 0.00 -0.294 N ATOM 31 C LIG 1 1.472 -0.039 -0.999 0.00 0.00 +0.221 C ATOM 32 O LIG 1 1.180 -0.925 -1.809 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 2.184 -1.706 0.746 0.00 0.00 +0.077 C ATOM 34 C LIG 1 1.172 -2.788 0.480 0.00 0.00 +0.024 C ATOM 35 C LIG 1 2.553 -2.884 -0.115 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 2.553 0.692 1.195 0.00 0.00 +0.144 C BRANCH 36 39 ATOM 37 C LIG 1 6.318 0.292 0.449 0.00 0.00 -0.045 A ATOM 38 C LIG 1 4.925 0.120 0.409 0.00 0.00 +0.010 A ATOM 39 C LIG 1 4.062 0.869 1.231 0.00 0.00 -0.012 A ATOM 40 C LIG 1 4.643 1.808 2.103 0.00 0.00 +0.046 A ATOM 41 CL LIG 1 3.679 2.789 3.153 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 6.029 1.989 2.147 0.00 0.00 +0.020 A ATOM 43 C LIG 1 6.863 1.233 1.325 0.00 0.00 +0.005 A BRANCH 37 44 ATOM 44 C LIG 1 7.208 -0.561 -0.427 0.00 0.00 +0.054 C BRANCH 44 45 ATOM 45 C LIG 1 7.553 -1.909 0.216 0.00 0.00 +0.109 C BRANCH 45 48 ATOM 46 C LIG 1 9.645 -2.455 3.333 0.00 0.00 +0.109 C ATOM 47 C LIG 1 8.521 -2.677 2.353 0.00 0.00 +0.210 C ATOM 48 N LIG 1 8.498 -1.774 1.314 0.00 0.00 -0.315 N ATOM 49 H LIG 1 9.328 -1.217 1.154 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 7.716 -3.592 2.492 0.00 0.00 -0.276 OA ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 36 39 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 12