REMARK Name = BDB038163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.441 1.991 2.154 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.472 1.379 0.831 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.090 1.462 0.182 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.039 0.766 1.056 0.00 0.00 -0.022 C ATOM 5 C LIG 1 1.424 1.046 0.594 0.00 0.00 +0.038 C ATOM 6 C LIG 1 1.746 -0.448 0.833 0.00 0.00 +0.120 C ATOM 7 C LIG 1 0.234 -0.722 0.673 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -0.274 0.973 2.566 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -1.166 2.189 2.826 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -5.842 3.066 2.440 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -5.774 3.973 3.489 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 -7.139 4.835 4.083 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 -4.533 4.168 4.040 0.00 0.00 +0.137 A ATOM 14 N LIG 1 -3.423 3.533 3.619 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 -3.552 2.671 2.598 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -4.735 2.429 2.007 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 -7.107 2.780 1.863 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -7.676 3.621 1.825 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 -11.004 0.228 -2.085 0.00 0.00 +0.186 A ATOM 20 C LIG 1 -10.238 -1.048 -2.336 0.00 0.00 +0.294 A ATOM 21 O LIG 1 -10.802 -1.944 -2.966 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 -8.931 -1.150 -1.845 0.00 0.00 -0.303 N ATOM 23 C LIG 1 -8.423 -0.182 -0.913 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -9.183 0.961 -0.635 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.719 1.934 0.272 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -7.487 1.804 0.924 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.758 0.643 0.679 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -7.210 -0.330 -0.227 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -10.477 1.160 -1.277 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 -8.136 -2.350 -2.193 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -8.093 -2.643 -3.701 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -8.592 -3.578 -1.403 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 -12.231 0.309 -2.721 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 -13.102 1.391 -2.427 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 -14.627 -0.285 0.620 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -14.124 0.012 -0.696 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -13.727 -0.745 -1.246 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 -13.745 1.293 -1.043 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -13.923 2.278 -0.331 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 O LIG 1 2.591 -1.073 -0.155 0.00 0.00 -0.373 OA BRANCH 40 41 ATOM 41 C LIG 1 3.922 -1.410 0.243 0.00 0.00 +0.122 C ATOM 42 C LIG 1 4.790 -0.163 0.375 0.00 0.00 +0.050 C ATOM 43 C LIG 1 6.229 -0.541 0.706 0.00 0.00 +0.107 C ATOM 44 N LIG 1 6.755 -1.483 -0.301 0.00 0.00 -0.330 N ATOM 45 C LIG 1 5.949 -2.702 -0.474 0.00 0.00 +0.107 C ATOM 46 C LIG 1 4.509 -2.338 -0.815 0.00 0.00 +0.050 C BRANCH 44 47 ATOM 47 C LIG 1 8.156 -1.625 -0.261 0.00 0.00 +0.030 A ATOM 48 C LIG 1 8.965 -0.494 -0.484 0.00 0.00 +0.037 A ATOM 49 C LIG 1 10.339 -0.639 -0.438 0.00 0.00 +0.051 A ATOM 50 C LIG 1 11.403 0.346 -0.612 0.00 0.00 +0.255 C ATOM 51 N LIG 1 12.587 -0.315 -0.425 0.00 0.00 -0.222 N ATOM 52 C LIG 1 12.384 -1.652 -0.214 0.00 0.00 +0.254 C ATOM 53 O LIG 1 13.202 -2.540 -0.072 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 11.219 1.524 -0.855 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 10.938 -1.857 -0.196 0.00 0.00 +0.050 A ATOM 56 C LIG 1 10.196 -2.998 0.008 0.00 0.00 +0.015 A ATOM 57 C LIG 1 8.799 -2.871 -0.028 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 13.884 0.313 -0.622 0.00 0.00 +0.171 C ATOM 59 C LIG 1 14.430 -0.061 -2.004 0.00 0.00 +0.240 C ATOM 60 O LIG 1 13.725 -0.419 -2.946 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 15.789 0.095 -2.169 0.00 0.00 -0.255 N ATOM 62 H LIG 1 16.151 -0.146 -3.082 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 16.727 0.381 -1.208 0.00 0.00 +0.219 C ATOM 64 O LIG 1 17.925 0.402 -1.478 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 16.203 0.721 0.168 0.00 0.00 +0.098 C ATOM 66 C LIG 1 14.908 -0.021 0.459 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11