REMARK Name = BDB056355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.344 -0.524 -0.773 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.048 -1.287 -0.876 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.086 -2.522 -0.749 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.142 -0.587 -1.090 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.325 0.841 -1.379 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.337 1.789 -1.792 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.762 3.099 -2.150 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.074 3.538 -2.019 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.019 2.663 -1.540 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.067 1.535 -1.965 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.078 2.515 -1.995 0.00 0.00 +0.252 C ATOM 12 O LIG 1 3.056 2.440 -2.739 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.648 1.350 -1.241 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.527 0.173 -2.105 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 2.034 3.651 -1.039 0.00 0.00 +0.055 A ATOM 16 C LIG 1 1.516 3.521 0.244 0.00 0.00 +0.123 A ATOM 17 N LIG 1 1.463 4.533 1.146 0.00 0.00 -0.263 NA ATOM 18 C LIG 1 1.987 5.717 0.757 0.00 0.00 +0.111 A ATOM 19 C LIG 1 2.556 5.937 -0.488 0.00 0.00 +0.020 A ATOM 20 C LIG 1 2.584 4.883 -1.398 0.00 0.00 +0.016 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 3.603 -1.025 0.093 0.00 0.00 +0.230 C ATOM 22 N LIG 1 2.427 -1.458 -0.470 0.00 0.00 -0.301 N ATOM 23 H LIG 1 2.202 -2.448 -0.516 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 3.820 0.164 0.327 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 4.604 -2.147 0.445 0.00 0.00 +0.137 C ATOM 26 C LIG 1 4.530 -2.376 1.954 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 6.995 -2.671 0.281 0.00 0.00 +0.101 C ATOM 28 N LIG 1 5.931 -1.743 -0.052 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 6.143 -0.809 0.307 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.337 -1.448 -0.992 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 -3.074 -1.549 0.352 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.347 -2.225 0.359 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -5.075 -2.319 1.573 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -6.326 -2.958 1.617 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -6.874 -3.522 0.470 0.00 0.00 +0.018 A ATOM 36 C LIG 1 -6.186 -3.461 -0.731 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 -8.557 -4.378 0.551 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 -4.545 -1.778 2.744 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -3.304 -1.150 2.744 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -4.942 -2.824 -0.782 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -2.564 -1.024 1.565 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 -1.332 -0.428 1.542 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -0.962 0.398 2.640 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7