REMARK Name = BDB052806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.852 -1.405 -0.198 0.00 0.00 +0.125 C ATOM 2 C LIG 1 0.465 -1.502 -1.037 0.00 0.00 +0.106 C ATOM 3 C LIG 1 1.195 -2.836 -0.759 0.00 0.00 +0.055 C ATOM 4 C LIG 1 1.388 -3.081 0.730 0.00 0.00 +0.084 C ATOM 5 N LIG 1 0.101 -3.099 1.416 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 0.252 -3.296 2.406 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.618 -1.835 1.264 0.00 0.00 +0.096 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.435 -0.321 -0.865 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.564 -0.230 -1.691 0.00 0.00 +0.121 A ATOM 10 N LIG 1 3.506 0.745 -1.639 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 3.307 1.718 -0.733 0.00 0.00 +0.215 A ATOM 12 C LIG 1 2.222 1.751 0.123 0.00 0.00 +0.067 A ATOM 13 C LIG 1 1.277 0.727 0.049 0.00 0.00 +0.013 A BRANCH 11 14 ATOM 14 O LIG 1 4.207 2.756 -0.617 0.00 0.00 -0.473 OA BRANCH 14 15 ATOM 15 C LIG 1 5.259 2.739 -1.589 0.00 0.00 +0.271 C BRANCH 15 16 ATOM 16 C LIG 1 6.408 1.821 -1.171 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.061 2.401 -0.024 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 8.322 1.880 0.133 0.00 0.00 +0.157 A ATOM 19 C LIG 1 9.422 2.527 -0.446 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 9.231 3.956 -1.401 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 10.714 2.023 -0.266 0.00 0.00 +0.027 A ATOM 22 C LIG 1 10.927 0.872 0.504 0.00 0.00 -0.047 A ATOM 23 C LIG 1 12.310 0.326 0.711 0.00 0.00 +0.044 C ATOM 24 C LIG 1 9.828 0.242 1.105 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.534 0.748 0.929 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.231 -0.057 1.730 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -3.335 -1.871 -0.506 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.007 -2.211 -0.817 0.00 0.00 +0.223 C ATOM 29 O LIG 1 -1.748 -3.130 -1.605 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.383 -2.763 -0.992 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -4.503 -3.142 -2.450 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.546 -2.279 -1.824 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -3.719 -0.961 0.589 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -7.232 0.542 0.548 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -6.137 -0.292 0.817 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.859 -0.017 0.288 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -4.699 1.128 -0.508 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.174 1.560 -1.194 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -5.782 1.969 -0.769 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -7.041 1.678 -0.245 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -8.603 0.224 1.107 0.00 0.00 +0.063 C BRANCH 41 42 ATOM 42 C LIG 1 -8.975 1.103 2.304 0.00 0.00 +0.164 C BRANCH 42 44 ATOM 43 C LIG 1 -9.646 3.276 2.932 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -9.348 2.406 1.848 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 45 ATOM 45 O LIG 1 0.143 -1.450 -2.441 0.00 0.00 -0.383 OA ATOM 46 H LIG 1 -0.415 -2.236 -2.630 0.00 0.00 +0.211 HD ENDBRANCH 2 45 TORSDOF 14