REMARK Name = BDB011472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.289 0.219 0.879 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.603 0.292 -0.641 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -3.010 -0.272 -0.947 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -3.389 -0.064 -2.409 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -3.329 1.324 -2.743 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -2.007 1.840 -2.613 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.547 1.750 -1.159 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -0.638 -0.423 -1.453 0.00 0.00 -0.478 OA ATOM 9 C LIG 1 -0.164 -1.598 -0.939 0.00 0.00 +0.181 A ATOM 10 C LIG 1 0.767 -1.609 0.114 0.00 0.00 +0.082 A ATOM 11 C LIG 1 1.329 -2.837 0.498 0.00 0.00 +0.030 A ATOM 12 C LIG 1 0.980 -4.022 -0.157 0.00 0.00 +0.043 A ATOM 13 C LIG 1 0.075 -3.984 -1.210 0.00 0.00 +0.162 A ATOM 14 F LIG 1 -0.243 -5.122 -1.843 0.00 0.00 -0.202 F ATOM 15 N LIG 1 1.140 -0.397 0.770 0.00 0.00 -0.262 N ATOM 16 C LIG 1 -0.488 -2.780 -1.608 0.00 0.00 +0.202 A ATOM 17 F LIG 1 -1.345 -2.754 -2.640 0.00 0.00 -0.199 F ATOM 18 C LIG 1 0.192 0.555 1.141 0.00 0.00 +0.244 C ATOM 19 O LIG 1 0.490 1.621 1.693 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 -3.197 0.698 2.406 0.00 0.00 +0.230 C ATOM 21 N LIG 1 -2.099 1.130 1.699 0.00 0.00 -0.299 N ATOM 22 H LIG 1 -1.658 2.007 1.955 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -3.619 -0.455 2.326 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -3.843 1.779 3.301 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -3.033 1.906 4.590 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 -6.136 1.622 2.511 0.00 0.00 +0.101 C ATOM 27 N LIG 1 -5.235 1.416 3.641 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -5.244 0.418 3.875 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 15 29 ATOM 29 C LIG 1 2.554 -0.172 1.135 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 3.522 -0.284 -0.042 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.490 0.667 -1.115 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.343 0.474 -2.231 0.00 0.00 -0.016 A ATOM 33 C LIG 1 4.326 1.369 -3.312 0.00 0.00 +0.023 A ATOM 34 C LIG 1 3.478 2.471 -3.307 0.00 0.00 +0.018 A ATOM 35 C LIG 1 2.649 2.703 -2.221 0.00 0.00 +0.016 A ATOM 36 BR LIG 1 3.457 3.656 -4.780 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 5.216 -0.615 -2.256 0.00 0.00 +0.012 A ATOM 38 C LIG 1 5.280 -1.512 -1.189 0.00 0.00 +0.046 A ATOM 39 C LIG 1 2.662 1.814 -1.142 0.00 0.00 +0.010 A ATOM 40 C LIG 1 4.446 -1.354 -0.082 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 4.480 -2.181 1.016 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 5.224 -3.390 0.909 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 15 29 TORSDOF 6