REMARK Name = BDB025960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.090 -0.812 -0.432 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.314 -0.428 0.689 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.075 -0.298 0.587 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.732 -0.539 -0.631 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.949 -0.910 -1.733 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.513 -1.134 -2.930 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.437 -1.049 -1.640 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 3.203 -0.370 -0.729 0.00 0.00 -0.024 C ATOM 9 C LIG 1 3.805 0.850 -0.051 0.00 0.00 +0.144 C ATOM 10 N LIG 1 5.161 1.109 -0.531 0.00 0.00 -0.281 N ATOM 11 C LIG 1 5.336 2.137 -1.452 0.00 0.00 +0.305 C ATOM 12 N LIG 1 6.659 2.493 -1.719 0.00 0.00 -0.292 N ATOM 13 C LIG 1 7.565 2.738 -0.606 0.00 0.00 +0.133 C ATOM 14 C LIG 1 6.872 3.339 -2.879 0.00 0.00 +0.133 C ATOM 15 O LIG 1 4.392 2.706 -2.000 0.00 0.00 -0.252 OA ATOM 16 C LIG 1 6.021 -0.075 -0.557 0.00 0.00 +0.114 C ATOM 17 C LIG 1 5.452 -1.134 -1.509 0.00 0.00 +0.046 C ATOM 18 C LIG 1 3.961 -1.274 -1.385 0.00 0.00 -0.020 C ENDBRANCH 4 8 BRANCH 1 26 ATOM 19 C LIG 1 -4.132 -4.157 -1.633 0.00 0.00 +0.026 C ATOM 20 C LIG 1 -3.577 -2.728 -1.690 0.00 0.00 +0.071 C ATOM 21 N LIG 1 -4.544 -1.750 -2.266 0.00 0.00 -0.297 NA ATOM 22 C LIG 1 -5.817 -1.703 -1.543 0.00 0.00 +0.105 C ATOM 23 C LIG 1 -3.865 -0.423 -2.339 0.00 0.00 +0.071 C ATOM 24 C LIG 1 -4.738 0.663 -2.981 0.00 0.00 +0.026 C ATOM 25 C LIG 1 -3.296 0.079 -0.981 0.00 0.00 +0.123 C ATOM 26 N LIG 1 -2.485 -0.932 -0.264 0.00 0.00 -0.325 N ATOM 27 C LIG 1 -3.005 -2.318 -0.305 0.00 0.00 +0.123 C ENDBRANCH 1 26 BRANCH 2 28 ATOM 28 N LIG 1 -1.045 -0.183 1.872 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.045 -0.307 1.723 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.572 0.193 3.103 0.00 0.00 +0.250 C ATOM 31 O LIG 1 0.595 0.334 3.446 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.664 0.383 4.102 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -2.676 1.432 4.019 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.607 1.523 4.990 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -3.612 0.572 6.129 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -4.466 0.636 7.003 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -2.609 -0.364 6.127 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -2.600 -1.004 6.913 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -1.650 -0.458 5.149 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.628 2.402 2.879 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -1.400 2.945 2.706 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.981 1.807 1.712 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.490 3.439 3.049 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 5