REMARK Name = BDB064343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.942 0.380 -1.500 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.146 -0.364 -0.801 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.536 -1.006 0.434 0.00 0.00 +0.062 C ATOM 4 C LIG 1 -2.042 -0.646 0.243 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.803 -0.702 1.539 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -3.642 -1.821 1.529 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -4.402 -2.153 2.636 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.339 -1.317 3.751 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.510 -0.186 3.763 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -5.284 -1.687 5.143 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.514 -2.610 0.360 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -4.413 -2.972 0.054 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -2.722 0.121 2.652 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.851 -1.694 -0.588 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.932 0.745 -0.456 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.156 -2.445 0.737 0.00 0.00 -0.003 A ATOM 17 C LIG 1 0.037 -2.831 2.074 0.00 0.00 +0.162 A ATOM 18 F LIG 1 -0.075 -1.921 3.055 0.00 0.00 -0.202 F ATOM 19 C LIG 1 0.375 -4.139 2.408 0.00 0.00 +0.159 A ATOM 20 F LIG 1 0.565 -4.480 3.690 0.00 0.00 -0.202 F ATOM 21 C LIG 1 0.529 -5.102 1.420 0.00 0.00 +0.041 A ATOM 22 C LIG 1 0.346 -4.746 0.086 0.00 0.00 +0.003 A ATOM 23 C LIG 1 0.008 -3.429 -0.253 0.00 0.00 +0.007 A ENDBRANCH 3 16 BRANCH 2 24 ATOM 24 C LIG 1 1.315 0.516 -0.288 0.00 0.00 +0.235 C ATOM 25 N LIG 1 2.513 -0.179 -0.274 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.506 -1.161 -0.540 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 1.158 1.672 0.095 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.790 0.279 0.114 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.838 -0.668 0.079 0.00 0.00 +0.142 A ATOM 30 C LIG 1 6.133 -0.288 0.443 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.392 1.031 0.840 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.353 1.966 0.875 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.056 1.590 0.513 0.00 0.00 +0.028 A BRANCH 29 34 ATOM 34 O LIG 1 4.474 -1.931 -0.333 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 5.478 -2.940 -0.286 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 7.782 1.386 1.212 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.728 0.621 1.234 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.923 2.683 1.538 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.875 2.772 1.751 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 -0.523 1.425 -2.429 0.00 0.00 +0.085 C BRANCH 40 42 ATOM 41 C LIG 1 0.736 1.990 -4.544 0.00 0.00 +0.005 C ATOM 42 C LIG 1 0.412 0.902 -3.531 0.00 0.00 +0.012 C ENDBRANCH 40 42 ENDBRANCH 1 40 BRANCH 15 43 ATOM 43 C LIG 1 -3.276 1.320 -0.981 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -3.596 2.812 -0.654 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -2.498 3.789 -1.098 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.901 3.191 -1.389 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.829 2.996 0.856 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 10