REMARK Name = BDB019294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.722 0.279 1.277 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.901 -0.232 0.260 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.645 0.357 0.054 0.00 0.00 +0.090 A ATOM 4 N LIG 1 0.681 0.040 -0.873 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.312 0.873 -0.648 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.633 0.912 -1.359 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -2.516 -0.265 -0.882 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.925 0.348 -0.800 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -4.878 -0.436 0.076 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.961 -0.874 -0.692 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.990 -1.624 -0.165 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -6.915 -1.938 1.192 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.838 -1.503 1.984 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -8.171 -2.870 1.914 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.837 -0.430 -2.001 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -6.499 -0.599 -2.744 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -4.807 -0.742 1.426 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -3.656 1.736 -0.305 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.680 0.323 -2.179 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.350 0.866 -3.222 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -2.477 2.195 -1.083 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -1.659 3.312 -0.412 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -0.884 2.803 0.795 0.00 0.00 +0.125 C ATOM 24 N LIG 1 -0.007 1.728 0.381 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.236 1.418 0.860 0.00 0.00 +0.069 A ATOM 26 C LIG 1 2.027 1.936 1.889 0.00 0.00 +0.029 A ATOM 27 C LIG 1 3.279 1.340 2.082 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -2.389 -1.575 -1.646 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.425 -2.787 -0.936 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.565 -2.759 0.400 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.327 -4.017 -1.588 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.386 -5.490 -0.698 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.191 -4.062 -2.973 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.156 -2.872 -3.698 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.256 -1.641 -3.042 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 N LIG 1 5.677 -0.972 0.517 0.00 0.00 -0.304 N ATOM 37 H LIG 1 5.356 -0.779 -0.426 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.069 -0.296 1.554 0.00 0.00 +0.244 C ATOM 39 O LIG 1 5.601 -0.129 2.646 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 40 C LIG 1 7.070 -1.419 0.614 0.00 0.00 +0.124 C BRANCH 40 41 ATOM 41 C LIG 1 7.249 -2.573 1.621 0.00 0.00 +0.184 C BRANCH 41 43 ATOM 42 C LIG 1 9.345 -2.179 2.659 0.00 0.00 +0.194 C ATOM 43 O LIG 1 8.618 -2.979 1.733 0.00 0.00 -0.381 OA ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 7.577 -1.851 -0.778 0.00 0.00 +0.184 C BRANCH 44 45 ATOM 45 O LIG 1 7.297 -0.853 -1.773 0.00 0.00 -0.381 OA ATOM 46 C LIG 1 8.233 0.218 -1.760 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 18 47 ATOM 47 C LIG 1 -4.828 2.620 -0.408 0.00 0.00 +0.089 C BRANCH 47 48 ATOM 48 C LIG 1 -4.761 3.736 0.596 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -5.867 3.909 1.613 0.00 0.00 +0.005 C ATOM 50 C LIG 1 -4.505 3.469 2.061 0.00 0.00 +0.005 C ENDBRANCH 47 48 ENDBRANCH 18 47 TORSDOF 9