REMARK Name = BDB062683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 2.710 0.519 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.600 1.308 0.600 0.00 0.00 +0.035 C ATOM 3 C LIG 1 0.567 0.295 0.157 0.00 0.00 +0.061 C ATOM 4 C LIG 1 1.826 1.164 -0.074 0.00 0.00 +0.149 C ATOM 5 N LIG 1 1.540 2.329 0.768 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 2.229 3.065 0.644 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.119 1.103 2.067 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -1.908 2.101 2.681 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -2.229 3.215 2.005 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.419 1.972 3.971 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -2.169 0.811 4.685 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -2.797 0.629 6.275 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -1.433 -0.216 4.106 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.923 -0.076 2.808 0.00 0.00 +0.008 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.279 -0.663 -0.997 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -0.038 -2.004 -0.717 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -0.033 -2.424 0.558 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -0.312 -2.917 -1.737 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 -0.680 -4.558 -1.370 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 -0.270 -2.507 -3.066 0.00 0.00 +0.023 A ATOM 21 C LIG 1 0.041 -1.182 -3.369 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.312 -0.268 -2.345 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 3.203 0.572 0.350 0.00 0.00 +0.235 C ATOM 24 N LIG 1 3.348 -0.787 0.128 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.562 -1.282 -0.267 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 4.094 1.316 0.762 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.473 -1.593 0.400 0.00 0.00 +0.033 A ATOM 28 C LIG 1 5.664 -1.121 0.955 0.00 0.00 +0.024 A ATOM 29 C LIG 1 6.736 -1.992 1.192 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.625 -3.350 0.877 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.434 -3.830 0.324 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.367 -2.956 0.088 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 7.731 -4.309 1.110 0.00 0.00 +0.337 C ATOM 34 O LIG 1 7.703 -5.501 0.866 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 8.823 -3.729 1.639 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 9.458 -4.469 1.741 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 37 ATOM 37 C LIG 1 -0.068 3.519 -0.786 0.00 0.00 +0.025 C BRANCH 37 39 ATOM 38 C LIG 1 -0.123 5.680 -2.054 0.00 0.00 +0.010 C ATOM 39 C LIG 1 0.659 4.886 -0.981 0.00 0.00 -0.036 C ATOM 40 C LIG 1 2.093 4.708 -1.514 0.00 0.00 +0.010 C ATOM 41 C LIG 1 0.685 5.723 0.307 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 BRANCH 2 42 ATOM 42 C LIG 1 -1.880 1.262 -0.313 0.00 0.00 +0.095 C BRANCH 42 43 ATOM 43 N LIG 1 -2.611 -0.012 -0.259 0.00 0.00 -0.311 NA ATOM 44 H LIG 1 -2.877 -0.226 0.703 0.00 0.00 +0.122 HD BRANCH 43 45 ATOM 45 C LIG 1 -3.820 0.023 -1.077 0.00 0.00 +0.116 C BRANCH 45 46 ATOM 46 C LIG 1 -4.527 -1.310 -1.015 0.00 0.00 -0.034 A ATOM 47 C LIG 1 -5.516 -1.549 -0.050 0.00 0.00 +0.006 A ATOM 48 C LIG 1 -6.141 -2.796 0.029 0.00 0.00 +0.015 A ATOM 49 C LIG 1 -5.779 -3.823 -0.851 0.00 0.00 +0.059 A ATOM 50 C LIG 1 -4.787 -3.594 -1.810 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -4.165 -2.345 -1.889 0.00 0.00 +0.006 A BRANCH 49 52 ATOM 52 C LIG 1 -6.466 -5.131 -0.725 0.00 0.00 +0.337 C ATOM 53 O LIG 1 -7.328 -5.409 0.089 0.00 0.00 -0.245 OA BRANCH 52 54 ATOM 54 O LIG 1 -6.045 -6.033 -1.630 0.00 0.00 -0.477 OA ATOM 55 H LIG 1 -6.571 -6.834 -1.422 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 14