REMARK Name = BDB064344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.060 1.153 -0.709 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.103 0.376 -0.127 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.180 0.223 1.377 0.00 0.00 +0.062 C ATOM 4 C LIG 1 -1.698 -0.104 1.358 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.342 0.138 2.711 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -2.556 -1.100 3.336 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -3.093 -1.187 4.609 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.456 0.001 5.247 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.260 1.242 4.624 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -4.157 -0.055 6.818 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.064 -2.203 2.584 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -2.692 -3.002 2.665 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -2.679 1.321 3.351 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.020 -1.617 1.227 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -2.226 0.792 0.176 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 0.729 -0.708 2.166 0.00 0.00 -0.003 A ATOM 17 C LIG 1 1.035 -0.388 3.495 0.00 0.00 +0.162 A ATOM 18 F LIG 1 0.548 0.741 4.038 0.00 0.00 -0.202 F ATOM 19 C LIG 1 1.849 -1.210 4.269 0.00 0.00 +0.159 A ATOM 20 F LIG 1 2.124 -0.887 5.535 0.00 0.00 -0.202 F ATOM 21 C LIG 1 2.401 -2.363 3.738 0.00 0.00 +0.041 A ATOM 22 C LIG 1 2.119 -2.703 2.422 0.00 0.00 +0.003 A ATOM 23 C LIG 1 1.277 -1.892 1.648 0.00 0.00 +0.007 A ENDBRANCH 3 16 BRANCH 2 24 ATOM 24 C LIG 1 1.541 0.896 -0.398 0.00 0.00 +0.235 C ATOM 25 N LIG 1 2.398 -0.121 -0.820 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.010 -1.044 -0.968 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 1.900 2.054 -0.177 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.797 -0.078 -1.005 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.438 -1.315 -1.246 0.00 0.00 +0.142 A ATOM 30 C LIG 1 5.825 -1.366 -1.412 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.580 -0.190 -1.332 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.944 1.033 -1.098 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.556 1.090 -0.937 0.00 0.00 +0.028 A BRANCH 29 34 ATOM 34 O LIG 1 3.600 -2.412 -1.281 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 4.211 -3.690 -1.409 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 8.055 -0.199 -1.481 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.776 0.784 -1.515 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.568 -1.441 -1.538 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.534 -1.287 -1.632 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 25 28 ENDBRANCH 2 24 BRANCH 1 40 ATOM 40 C LIG 1 -0.867 2.636 -0.684 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 -1.852 3.416 -1.571 0.00 0.00 +0.015 C BRANCH 41 43 ATOM 42 C LIG 1 -2.279 4.276 -3.942 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -1.305 3.577 -3.004 0.00 0.00 -0.002 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 BRANCH 15 44 ATOM 44 C LIG 1 -3.537 0.354 -0.532 0.00 0.00 +0.026 C BRANCH 44 45 ATOM 45 C LIG 1 -3.610 -0.434 -1.881 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -2.665 -1.633 -2.009 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.366 0.501 -3.078 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -5.060 -0.971 -2.010 0.00 0.00 +0.010 C ENDBRANCH 44 45 ENDBRANCH 15 44 TORSDOF 11