REMARK Name = BDB012013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.086 -0.417 1.428 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.781 -1.168 1.675 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.548 -1.620 2.801 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.155 -1.220 0.650 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.059 -0.638 -0.637 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.529 0.687 -0.821 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.645 1.171 -2.142 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.317 0.388 -3.249 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.134 -0.907 -3.064 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.913 1.568 0.252 0.00 0.00 -0.267 N ATOM 11 C LIG 1 0.538 2.932 0.203 0.00 0.00 +0.222 C ATOM 12 O LIG 1 -0.193 3.404 -0.670 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -0.262 -1.411 -1.771 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.696 1.058 1.385 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 3.711 -1.965 0.392 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.897 -0.859 0.290 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.651 -0.530 -0.633 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.915 -2.529 1.467 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 4.438 -2.393 -0.914 0.00 0.00 +0.137 C ATOM 20 C LIG 1 3.490 -2.508 -2.104 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 6.370 -3.817 -1.320 0.00 0.00 +0.101 C ATOM 22 N LIG 1 5.063 -3.715 -0.688 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 5.172 -3.837 0.327 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -1.368 -2.027 0.894 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -2.673 -1.447 0.350 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.142 -0.159 0.766 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -4.327 0.356 0.182 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -4.805 1.629 0.535 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -4.129 2.405 1.471 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -2.980 1.923 2.077 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 -4.798 4.112 1.931 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -5.034 -0.407 -0.752 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -4.599 -1.679 -1.117 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -2.502 0.653 1.735 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -3.432 -2.210 -0.570 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -2.945 -3.454 -0.880 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -3.740 -4.292 -1.710 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 1.147 3.849 1.262 0.00 0.00 +0.124 C BRANCH 38 39 ATOM 39 C LIG 1 0.406 5.176 1.379 0.00 0.00 +0.168 C BRANCH 39 40 ATOM 40 O LIG 1 -0.674 5.006 2.303 0.00 0.00 -0.382 OA ATOM 41 C LIG 1 -1.468 6.182 2.397 0.00 0.00 +0.194 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 9