REMARK Name = BDB005881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.841 -0.207 0.498 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.236 0.999 -0.059 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.734 0.633 -1.312 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.182 1.612 -2.203 0.00 0.00 +0.180 A ATOM 5 C LIG 1 -2.095 2.921 -1.774 0.00 0.00 +0.147 A ATOM 6 N LIG 1 -1.624 3.282 -0.553 0.00 0.00 -0.238 NA ATOM 7 F LIG 1 -2.662 1.283 -3.413 0.00 0.00 -0.201 F ATOM 8 N LIG 1 -1.704 -0.727 -1.479 0.00 0.00 -0.211 NA ATOM 9 C LIG 1 -1.201 2.344 0.335 0.00 0.00 +0.099 A ATOM 10 C LIG 1 -1.190 -1.216 -0.380 0.00 0.00 +0.200 A ENDROOT BRANCH 10 11 ATOM 11 N LIG 1 -0.972 -2.524 -0.075 0.00 0.00 -0.293 N ATOM 12 C LIG 1 -0.532 -3.431 -1.161 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -1.684 -3.808 -2.098 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -0.954 -4.625 -3.150 0.00 0.00 +0.033 C ATOM 15 C LIG 1 0.365 -3.864 -3.352 0.00 0.00 +0.004 C ATOM 16 O LIG 1 -2.682 -4.534 -1.379 0.00 0.00 -0.373 OA ATOM 17 C LIG 1 -3.210 -3.680 -0.341 0.00 0.00 +0.179 C ATOM 18 C LIG 1 0.561 -2.972 -2.111 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -2.115 -3.182 0.636 0.00 0.00 +0.136 C ENDBRANCH 10 11 BRANCH 5 20 ATOM 20 C LIG 1 -2.525 4.039 -2.643 0.00 0.00 +0.204 A ATOM 21 N LIG 1 -3.023 3.825 -3.872 0.00 0.00 -0.270 N ATOM 22 H LIG 1 -3.171 2.954 -4.357 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -3.311 5.026 -4.394 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -3.783 5.227 -5.502 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -2.987 5.988 -3.474 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -2.471 5.294 -2.334 0.00 0.00 -0.052 NA ENDBRANCH 5 20 BRANCH 9 27 ATOM 27 C LIG 1 -0.751 2.851 1.619 0.00 0.00 +0.022 A ATOM 28 C LIG 1 0.443 3.576 1.740 0.00 0.00 +0.033 A ATOM 29 C LIG 1 0.846 4.046 2.985 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 2.320 4.906 3.157 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 0.038 3.789 4.082 0.00 0.00 +0.130 A ATOM 32 N LIG 1 -1.131 3.109 4.010 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 -1.505 2.681 2.780 0.00 0.00 +0.120 A ENDBRANCH 9 27 BRANCH 1 34 ATOM 34 C LIG 1 -0.125 -0.409 1.749 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 4.440 1.163 0.778 0.00 0.00 +0.007 C ATOM 36 C LIG 1 4.241 0.068 1.831 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.629 -1.196 1.220 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.165 -1.035 0.799 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.369 -0.046 1.671 0.00 0.00 +0.009 C ATOM 40 C LIG 1 1.978 0.048 3.072 0.00 0.00 +0.005 C ATOM 41 C LIG 1 3.416 0.574 3.029 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5