REMARK Name = BDB052789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.902 -1.086 0.715 0.00 0.00 +0.035 C ATOM 2 C LIG 1 -1.356 -2.034 1.864 0.00 0.00 +0.096 C ATOM 3 C LIG 1 -1.084 -3.508 1.513 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -1.576 -3.931 0.204 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -1.325 -4.905 0.034 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.096 -3.091 -0.879 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -1.435 -1.620 -0.635 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.283 -0.102 0.806 0.00 0.00 +0.215 A ATOM 9 N LIG 1 2.785 -0.642 -0.320 0.00 0.00 -0.221 NA ATOM 10 C LIG 1 1.464 -0.947 -0.324 0.00 0.00 +0.118 A ATOM 11 C LIG 1 0.596 -0.768 0.752 0.00 0.00 -0.025 A ATOM 12 C LIG 1 1.166 -0.187 1.894 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.519 0.145 1.928 0.00 0.00 +0.067 A BRANCH 8 14 ATOM 14 O LIG 1 4.617 0.246 0.878 0.00 0.00 -0.473 OA BRANCH 14 15 ATOM 15 C LIG 1 5.330 -0.011 -0.333 0.00 0.00 +0.271 C BRANCH 15 16 ATOM 16 C LIG 1 6.762 0.483 -0.162 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.491 0.213 -1.367 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 12.556 2.804 -1.392 0.00 0.00 +0.044 C ATOM 19 C LIG 1 11.219 2.123 -1.399 0.00 0.00 -0.047 A ATOM 20 C LIG 1 11.084 0.839 -0.853 0.00 0.00 +0.027 A ATOM 21 C LIG 1 9.840 0.199 -0.841 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 9.756 -1.404 -0.204 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 8.709 0.847 -1.349 0.00 0.00 +0.157 A ATOM 24 C LIG 1 8.845 2.122 -1.911 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 7.496 2.947 -2.610 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 10.089 2.760 -1.925 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -2.841 -1.791 2.203 0.00 0.00 +0.221 C ATOM 28 N LIG 1 -3.162 -0.644 2.939 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -3.732 -2.538 1.791 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.210 0.159 3.667 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -2.478 0.624 5.082 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -1.434 -0.412 4.833 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -4.549 -0.164 2.882 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -4.777 0.755 1.697 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -4.719 2.154 1.785 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 -4.433 2.977 3.276 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -4.900 2.945 0.646 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -5.133 2.355 -0.596 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -5.184 0.963 -0.717 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -5.019 0.176 0.433 0.00 0.00 +0.011 A BRANCH 39 41 ATOM 41 C LIG 1 -5.447 0.323 -2.054 0.00 0.00 +0.139 C BRANCH 41 42 ATOM 42 N LIG 1 -6.864 0.311 -2.341 0.00 0.00 -0.311 N ATOM 43 H LIG 1 -7.494 0.181 -1.560 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -7.316 0.074 -3.624 0.00 0.00 +0.222 C ATOM 45 O LIG 1 -6.561 -0.037 -4.580 0.00 0.00 -0.275 OA BRANCH 44 46 ATOM 46 C LIG 1 -8.811 -0.022 -3.704 0.00 0.00 +0.208 C BRANCH 46 47 ATOM 47 C LIG 1 -9.264 -0.206 -5.124 0.00 0.00 +0.398 C ATOM 48 F LIG 1 -8.917 0.827 -5.918 0.00 0.00 -0.170 F ATOM 49 F LIG 1 -8.813 -1.354 -5.669 0.00 0.00 -0.170 F ATOM 50 F LIG 1 -10.622 -0.273 -5.145 0.00 0.00 -0.170 F ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 14