REMARK Name = BDB052703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.533 1.100 1.949 0.00 0.00 +0.037 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.805 0.403 1.326 0.00 0.00 -0.017 A ATOM 3 C LIG 1 5.098 1.273 0.484 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.723 1.518 0.653 0.00 0.00 -0.046 A ATOM 5 C LIG 1 3.044 2.457 -0.307 0.00 0.00 +0.044 C ATOM 6 C LIG 1 3.031 0.874 1.701 0.00 0.00 -0.040 A ATOM 7 C LIG 1 3.751 0.019 2.558 0.00 0.00 +0.005 A ATOM 8 C LIG 1 5.115 -0.214 2.372 0.00 0.00 +0.009 A BRANCH 2 10 ATOM 9 C LIG 1 7.703 -0.805 0.178 0.00 0.00 -0.029 A ATOM 10 C LIG 1 7.235 0.147 1.113 0.00 0.00 -0.014 A ATOM 11 C LIG 1 8.175 0.878 1.863 0.00 0.00 +0.009 A ATOM 12 C LIG 1 9.546 0.682 1.691 0.00 0.00 +0.001 A ATOM 13 C LIG 1 10.001 -0.247 0.762 0.00 0.00 +0.000 A ATOM 14 C LIG 1 9.088 -0.984 0.010 0.00 0.00 +0.005 A BRANCH 9 15 ATOM 15 C LIG 1 6.755 -1.633 -0.668 0.00 0.00 +0.156 C BRANCH 15 16 ATOM 16 C LIG 1 6.235 -0.917 -1.896 0.00 0.00 +0.311 C ATOM 17 O LIG 1 6.627 0.159 -2.331 0.00 0.00 -0.250 OA BRANCH 16 19 ATOM 18 C LIG 1 4.693 -1.098 -3.655 0.00 0.00 +0.280 C ATOM 19 O LIG 1 5.261 -1.680 -2.481 0.00 0.00 -0.468 OA ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 20 ATOM 20 C LIG 1 0.771 -0.248 2.041 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 -0.619 -0.202 1.442 0.00 0.00 -0.047 A ATOM 22 C LIG 1 -1.752 -0.174 2.259 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -3.029 -0.122 1.694 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -3.196 -0.103 0.308 0.00 0.00 +0.121 A ATOM 25 C LIG 1 -2.070 -0.141 -0.513 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -0.790 -0.189 0.051 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 O LIG 1 -4.497 -0.041 -0.109 0.00 0.00 -0.489 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.733 -0.066 -1.519 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 C LIG 1 -6.237 0.049 -1.767 0.00 0.00 +0.270 C BRANCH 29 30 ATOM 30 O LIG 1 -6.866 -1.192 -1.400 0.00 0.00 -0.486 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.213 -1.149 -1.668 0.00 0.00 +0.157 A ATOM 32 C LIG 1 -9.117 -0.730 -0.686 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 -8.587 -0.234 0.882 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -10.490 -0.713 -0.953 0.00 0.00 +0.027 A ATOM 35 C LIG 1 -10.978 -1.127 -2.200 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -12.454 -1.141 -2.466 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -10.074 -1.588 -3.164 0.00 0.00 +0.027 A ATOM 38 C LIG 1 -8.701 -1.603 -2.899 0.00 0.00 +0.084 A ATOM 39 CL LIG 1 -7.641 -2.204 -4.125 0.00 0.00 -0.080 Cl ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 1 40 ATOM 40 C LIG 1 1.367 1.994 3.205 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 N LIG 1 -0.015 2.341 3.522 0.00 0.00 -0.329 NA ATOM 42 H LIG 1 -0.031 3.101 4.199 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 -0.491 2.684 2.688 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 14