REMARK Name = BDB045844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.212 -0.342 1.450 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -3.753 0.704 0.697 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -4.817 0.573 0.086 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.930 -0.270 2.161 0.00 0.00 +0.108 C BRANCH 4 5 ATOM 5 C LIG 1 -0.736 -0.665 1.292 0.00 0.00 +0.024 C BRANCH 5 6 ATOM 6 C LIG 1 0.565 -0.640 2.100 0.00 0.00 +0.037 C BRANCH 6 9 ATOM 7 C LIG 1 3.809 0.080 0.211 0.00 0.00 +0.122 A ATOM 8 C LIG 1 2.688 0.223 1.038 0.00 0.00 +0.049 A ATOM 9 C LIG 1 1.776 -0.828 1.222 0.00 0.00 -0.044 A ATOM 10 C LIG 1 2.009 -2.043 0.570 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.128 -2.196 -0.248 0.00 0.00 +0.004 A ATOM 12 C LIG 1 4.026 -1.139 -0.427 0.00 0.00 +0.046 A BRANCH 7 13 ATOM 13 O LIG 1 4.586 1.198 0.139 0.00 0.00 -0.475 OA BRANCH 13 15 ATOM 14 C LIG 1 6.232 2.733 -0.507 0.00 0.00 +0.067 C ATOM 15 C LIG 1 5.638 1.343 -0.821 0.00 0.00 +0.200 C ATOM 16 C LIG 1 5.069 1.388 -2.248 0.00 0.00 +0.067 C BRANCH 15 17 ATOM 17 C LIG 1 6.817 0.363 -0.663 0.00 0.00 +0.348 C ATOM 18 O LIG 1 7.125 -0.266 0.337 0.00 0.00 -0.247 OA BRANCH 17 19 ATOM 19 O LIG 1 7.586 0.256 -1.768 0.00 0.00 -0.478 OA ATOM 20 H LIG 1 8.299 -0.363 -1.496 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 2 21 ATOM 21 C LIG 1 -2.974 2.027 0.669 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 O LIG 1 -3.611 2.985 -0.171 0.00 0.00 -0.483 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.040 4.222 -0.266 0.00 0.00 +0.123 A ATOM 24 C LIG 1 -3.745 5.129 -1.063 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -3.277 6.434 -1.247 0.00 0.00 +0.063 A ATOM 26 CL LIG 1 -4.209 7.495 -2.244 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 -2.090 6.838 -0.628 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 -1.447 8.431 -0.805 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -1.381 5.933 0.167 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -1.854 4.627 0.348 0.00 0.00 +0.047 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 1 31 ATOM 31 C LIG 1 -3.959 -1.604 1.518 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 C LIG 1 -3.429 -2.675 0.579 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -2.842 -3.878 1.038 0.00 0.00 +0.060 A ATOM 34 C LIG 1 -2.369 -4.815 0.093 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -2.473 -4.586 -1.288 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -3.071 -3.401 -1.727 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -3.542 -2.462 -0.808 0.00 0.00 +0.006 A BRANCH 33 38 ATOM 38 C LIG 1 -2.700 -4.193 2.513 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -1.921 -3.284 3.163 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.131 -5.407 2.763 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.894 -4.204 3.165 0.00 0.00 -0.166 F ENDBRANCH 33 38 BRANCH 35 42 ATOM 42 C LIG 1 -1.973 -5.599 -2.292 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -1.143 -5.051 -3.220 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.985 -6.184 -2.990 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.273 -6.620 -1.725 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 15