REMARK Name = BDB064305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.337 0.674 -1.137 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.368 -0.536 -0.463 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.913 -0.256 -0.644 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.870 1.320 -0.560 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.700 1.710 -1.363 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.934 1.768 -2.352 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.799 -0.788 0.517 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.466 -0.572 1.870 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -1.363 0.110 2.203 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.258 -1.024 2.926 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -4.435 -1.702 2.655 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -5.422 -2.265 3.944 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.821 -1.916 1.339 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.017 -1.456 0.287 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 0.163 -1.919 -0.817 0.00 0.00 -0.041 A ATOM 16 C LIG 1 0.099 -2.931 0.158 0.00 0.00 +0.005 A ATOM 17 C LIG 1 0.600 -4.210 -0.094 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.170 -4.497 -1.328 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.801 -6.066 -1.639 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.235 -3.517 -2.314 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.733 -2.236 -2.062 0.00 0.00 +0.005 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.520 0.309 -0.111 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.430 -0.594 -0.567 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 1.487 1.224 -0.244 0.00 0.00 +0.235 C ATOM 25 O LIG 1 1.467 2.344 0.260 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.574 -0.693 0.625 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.714 0.428 0.632 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.070 1.567 1.355 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.272 1.599 2.067 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.127 0.492 2.060 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.777 -0.656 1.337 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 4.902 -2.960 -0.058 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.133 -1.765 -0.120 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.391 0.579 2.831 0.00 0.00 +0.337 C ATOM 35 O LIG 1 7.769 1.537 3.479 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.127 -0.544 2.756 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 8.914 -0.340 3.304 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.400 -0.690 -2.089 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -2.602 -2.118 -2.350 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -2.724 -2.278 -3.349 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -1.800 -2.674 -2.062 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -3.155 2.051 -1.012 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.335 3.528 -0.548 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -3.466 3.609 0.984 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.182 4.434 -1.004 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.643 4.060 -1.170 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11