REMARK Name = BDB010939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.096 0.514 -0.814 0.00 0.00 +0.248 C ATOM 2 N LIG 1 -1.305 0.440 -0.145 0.00 0.00 -0.281 N ATOM 3 H LIG 1 -1.295 0.026 0.777 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 0.077 0.814 -1.989 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 3.301 -0.892 0.075 0.00 0.00 -0.032 A ATOM 6 C LIG 1 3.372 -0.595 1.446 0.00 0.00 +0.017 A ATOM 7 C LIG 1 2.326 0.076 2.099 0.00 0.00 +0.056 A ATOM 8 C LIG 1 1.191 0.450 1.361 0.00 0.00 +0.025 A ATOM 9 C LIG 1 1.096 0.135 -0.001 0.00 0.00 +0.038 A ATOM 10 C LIG 1 2.154 -0.523 -0.640 0.00 0.00 +0.018 A BRANCH 7 11 ATOM 11 C LIG 1 2.446 0.436 3.561 0.00 0.00 +0.417 C ATOM 12 F LIG 1 1.232 0.542 4.173 0.00 0.00 -0.166 F ATOM 13 F LIG 1 3.144 -0.483 4.284 0.00 0.00 -0.166 F ATOM 14 F LIG 1 3.069 1.629 3.756 0.00 0.00 -0.166 F ENDBRANCH 7 11 BRANCH 5 15 ATOM 15 C LIG 1 4.448 -1.602 -0.617 0.00 0.00 +0.119 C BRANCH 15 19 ATOM 16 C LIG 1 9.345 -1.704 -1.250 0.00 0.00 +0.009 C ATOM 17 C LIG 1 8.180 -1.071 -0.487 0.00 0.00 +0.000 C ATOM 18 C LIG 1 6.850 -1.713 -0.930 0.00 0.00 +0.088 C ATOM 19 N LIG 1 5.726 -0.887 -0.485 0.00 0.00 -0.298 NA ATOM 20 C LIG 1 5.705 0.411 -1.185 0.00 0.00 +0.085 C ATOM 21 C LIG 1 7.092 0.909 -1.618 0.00 0.00 +0.016 C ATOM 22 C LIG 1 8.175 0.460 -0.646 0.00 0.00 +0.006 C ENDBRANCH 15 19 ENDBRANCH 5 15 ENDBRANCH 1 9 BRANCH 2 23 ATOM 23 C LIG 1 -2.577 0.796 -0.643 0.00 0.00 +0.034 A ATOM 24 C LIG 1 -3.684 0.526 0.175 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -4.992 0.854 -0.230 0.00 0.00 -0.035 A ATOM 26 C LIG 1 -5.173 1.477 -1.472 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -4.077 1.749 -2.289 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.787 1.409 -1.877 0.00 0.00 +0.023 A BRANCH 25 29 ATOM 29 C LIG 1 -6.174 0.540 0.682 0.00 0.00 +0.094 C BRANCH 29 30 ATOM 30 C LIG 1 -7.276 -0.189 -0.040 0.00 0.00 +0.141 A ATOM 31 N LIG 1 -7.182 -1.458 -0.557 0.00 0.00 -0.320 N ATOM 32 C LIG 1 -6.047 -2.340 -0.536 0.00 0.00 +0.151 C ATOM 33 C LIG 1 -8.390 -1.728 -1.122 0.00 0.00 +0.224 A ATOM 34 N LIG 1 -9.188 -0.701 -0.963 0.00 0.00 -0.138 NA ATOM 35 N LIG 1 -8.490 0.268 -0.286 0.00 0.00 -0.134 NA ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -6.688 1.847 1.297 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -5.779 2.516 2.341 0.00 0.00 +0.166 C ATOM 38 O LIG 1 -6.561 1.957 3.425 0.00 0.00 -0.379 OA ATOM 39 C LIG 1 -7.638 1.664 2.495 0.00 0.00 +0.166 C ENDBRANCH 29 36 ENDBRANCH 25 29 ENDBRANCH 2 23 TORSDOF 8