REMARK Name = BDB011770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.247 -0.353 1.047 0.00 0.00 -0.264 N ATOM 2 C LIG 1 1.689 -1.592 1.584 0.00 0.00 +0.058 A ATOM 3 C LIG 1 0.318 -2.001 1.607 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.024 -3.300 2.105 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.985 -4.156 2.635 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.294 -3.741 2.679 0.00 0.00 +0.002 A ATOM 7 N LIG 1 -0.813 -1.262 1.082 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -2.126 -1.488 1.561 0.00 0.00 +0.251 C ATOM 9 O LIG 1 -2.417 -2.019 2.631 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.552 -0.023 0.368 0.00 0.00 +0.145 C ATOM 11 C LIG 1 0.133 0.968 1.296 0.00 0.00 +0.177 C ATOM 12 C LIG 1 2.628 -2.489 2.164 0.00 0.00 +0.025 A ATOM 13 C LIG 1 1.602 0.880 0.948 0.00 0.00 +0.242 C ATOM 14 O LIG 1 2.192 1.907 0.577 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 15 ATOM 15 C LIG 1 -3.266 -1.078 0.702 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -4.332 -0.378 1.276 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -5.418 0.016 0.488 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -5.449 -0.304 -0.875 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -4.386 -1.027 -1.440 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -3.301 -1.422 -0.654 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 -6.579 0.106 -1.760 0.00 0.00 +0.160 C ATOM 22 O LIG 1 -6.492 -0.059 -2.976 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 -7.803 0.727 -1.142 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 8 15 BRANCH 11 24 ATOM 24 N LIG 1 -0.322 2.340 1.078 0.00 0.00 -0.301 N ATOM 25 H LIG 1 0.238 2.948 0.480 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.570 2.789 1.439 0.00 0.00 +0.231 C ATOM 27 O LIG 1 -2.374 2.088 2.046 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -1.834 4.261 1.036 0.00 0.00 +0.139 C ATOM 29 C LIG 1 -3.296 4.637 1.286 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 30 N LIG 1 -1.330 4.486 -0.350 0.00 0.00 -0.298 NA ATOM 31 C LIG 1 -2.175 3.876 -1.378 0.00 0.00 +0.105 C ATOM 32 C LIG 1 -1.137 5.909 -0.629 0.00 0.00 +0.105 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 11 24 BRANCH 1 33 ATOM 33 C LIG 1 3.652 -0.348 0.564 0.00 0.00 +0.153 C BRANCH 33 35 ATOM 34 C LIG 1 3.174 -1.302 -1.728 0.00 0.00 +0.125 A ATOM 35 C LIG 1 3.958 -1.336 -0.557 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.047 -2.264 -0.487 0.00 0.00 -0.010 A ATOM 37 C LIG 1 5.222 -3.192 -1.552 0.00 0.00 -0.016 A ATOM 38 C LIG 1 6.259 -4.139 -1.514 0.00 0.00 +0.023 A ATOM 39 C LIG 1 7.146 -4.178 -0.444 0.00 0.00 +0.018 A ATOM 40 C LIG 1 7.019 -3.273 0.598 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 8.535 -5.458 -0.415 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 4.365 -3.171 -2.658 0.00 0.00 +0.012 A ATOM 43 C LIG 1 5.987 -2.329 0.573 0.00 0.00 +0.010 A ATOM 44 C LIG 1 3.351 -2.227 -2.752 0.00 0.00 +0.046 A BRANCH 34 46 ATOM 45 C LIG 1 2.601 0.712 -2.682 0.00 0.00 +0.277 C ATOM 46 O LIG 1 2.168 -0.380 -1.868 0.00 0.00 -0.495 OA ENDBRANCH 34 46 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8