REMARK Name = BDB029155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.143 -1.826 -0.272 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.433 -1.220 -1.465 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.397 -0.261 -1.233 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.840 0.538 -2.361 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.176 0.224 -3.553 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.231 -0.789 -3.627 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.536 0.964 -4.742 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.723 1.389 -2.282 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.719 -0.290 0.158 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.828 -1.529 -2.637 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.933 -1.286 0.712 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.654 0.509 0.943 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.331 0.982 2.224 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.138 0.709 2.774 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.238 1.748 2.952 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.903 2.167 4.184 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.479 2.080 2.410 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.811 1.641 1.118 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.913 0.827 0.412 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.103 2.049 0.510 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -10.020 2.455 1.217 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.213 2.017 -0.853 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.049 2.438 -1.243 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.399 1.986 -1.459 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.325 2.841 3.176 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -9.194 2.904 2.717 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.164 -2.879 -0.081 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.221 -2.032 -1.265 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.862 -2.104 -2.059 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.751 -2.332 -0.019 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.174 -2.209 1.060 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.277 -0.701 -0.934 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.598 -0.535 -2.241 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.679 -0.833 -3.186 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.414 -1.316 -2.905 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.340 -1.661 -4.204 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.069 -1.524 -1.568 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.020 -1.211 -0.589 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 N LIG 1 6.387 0.236 1.997 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 6.581 -0.519 0.741 0.00 0.00 +0.106 C ATOM 41 C LIG 1 5.611 -0.126 -0.413 0.00 0.00 +0.086 C ATOM 42 C LIG 1 5.838 1.317 -0.873 0.00 0.00 +0.029 C ATOM 43 N LIG 1 4.210 -0.321 0.011 0.00 0.00 -0.310 N ATOM 44 C LIG 1 3.950 -0.387 1.454 0.00 0.00 +0.122 C ATOM 45 C LIG 1 4.953 0.473 2.260 0.00 0.00 +0.103 C BRANCH 39 46 ATOM 46 C LIG 1 7.058 -0.378 3.148 0.00 0.00 +0.084 C BRANCH 46 48 ATOM 47 C LIG 1 9.264 0.855 2.776 0.00 0.00 +0.005 C ATOM 48 C LIG 1 8.585 -0.485 3.019 0.00 0.00 +0.012 C ENDBRANCH 46 48 ENDBRANCH 39 46 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9