REMARK Name = BDB019279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.595 1.267 -0.056 0.00 0.00 +0.103 A ATOM 2 C LIG 1 5.435 -0.025 -0.610 0.00 0.00 +0.146 A ATOM 3 C LIG 1 4.204 -0.696 -0.502 0.00 0.00 +0.074 A ATOM 4 C LIG 1 3.162 -0.021 0.141 0.00 0.00 +0.072 A ATOM 5 C LIG 1 3.288 1.265 0.676 0.00 0.00 +0.090 A ATOM 6 N LIG 1 2.107 1.698 1.254 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 1.281 0.703 1.070 0.00 0.00 +0.116 A ATOM 8 C LIG 1 -0.131 0.404 1.389 0.00 0.00 +0.084 C ATOM 9 C LIG 1 -1.125 0.942 0.354 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -2.210 -0.168 0.300 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -2.965 -0.186 -1.014 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.325 0.026 -0.772 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.265 0.070 -1.780 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.803 -0.104 -3.084 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.439 -0.314 -3.353 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -5.923 -0.062 -4.391 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.558 0.180 0.586 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -5.455 0.342 1.019 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.506 -0.356 -2.312 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -1.544 -1.429 0.719 0.00 0.00 -0.279 NA ATOM 21 C LIG 1 -3.381 0.088 1.321 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -3.303 0.182 2.537 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.184 -1.138 1.152 0.00 0.00 +0.089 C ATOM 24 C LIG 1 0.986 -1.447 0.176 0.00 0.00 +0.143 C ATOM 25 N LIG 1 1.877 -0.332 0.417 0.00 0.00 -0.326 N ATOM 26 C LIG 1 4.519 1.921 0.576 0.00 0.00 +0.048 A ENDROOT BRANCH 9 27 ATOM 27 C LIG 1 -1.605 2.370 0.541 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -1.856 3.161 -0.592 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.653 2.635 -1.811 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -2.312 4.476 -0.479 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -2.624 5.420 -1.885 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -2.526 5.031 0.779 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.284 4.264 1.918 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.829 2.946 1.801 0.00 0.00 +0.007 A ENDBRANCH 9 27 BRANCH 1 36 ATOM 35 O LIG 1 6.891 3.265 -0.083 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 6.866 2.045 -0.119 0.00 0.00 +0.340 C BRANCH 36 37 ATOM 37 O LIG 1 7.991 1.303 -0.160 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.831 0.341 -0.200 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 6.537 -0.582 -1.213 0.00 0.00 -0.405 OA BRANCH 39 40 ATOM 40 C LIG 1 6.312 -1.606 -2.179 0.00 0.00 +0.575 C ATOM 41 F LIG 1 7.466 -1.828 -2.841 0.00 0.00 -0.133 F ATOM 42 F LIG 1 5.948 -2.753 -1.569 0.00 0.00 -0.133 F ATOM 43 F LIG 1 5.367 -1.245 -3.070 0.00 0.00 -0.133 F ENDBRANCH 39 40 ENDBRANCH 2 39 BRANCH 20 44 ATOM 44 C LIG 1 -1.849 -2.675 0.048 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -1.860 -3.917 0.894 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -1.993 -3.888 2.397 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -0.722 -4.393 1.764 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 20 44 TORSDOF 7