REMARK Name = BDB011996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.038 1.167 -1.016 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.520 0.870 -1.012 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.301 1.778 -0.685 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.955 -0.408 -1.355 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.126 -1.513 -1.832 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.259 -1.752 -1.564 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.835 -2.949 -2.071 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.146 -3.855 -2.870 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.165 -3.595 -3.192 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.133 -0.943 -0.738 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.536 -0.963 -0.917 0.00 0.00 +0.251 C ATOM 12 O LIG 1 3.121 -1.313 -1.940 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.775 -2.449 -2.682 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.562 0.185 -0.023 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.389 -0.559 0.230 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.160 -1.081 1.508 0.00 0.00 +0.014 A ATOM 17 C LIG 1 3.982 -0.696 2.570 0.00 0.00 +0.012 A ATOM 18 C LIG 1 5.040 0.202 2.362 0.00 0.00 +0.017 A ATOM 19 C LIG 1 5.277 0.703 1.075 0.00 0.00 +0.012 A ATOM 20 C LIG 1 4.457 0.315 0.010 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 5.882 0.590 3.533 0.00 0.00 +0.160 C ATOM 22 O LIG 1 5.637 0.123 4.644 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 7.021 1.554 3.327 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 1.360 3.199 -0.703 0.00 0.00 +0.230 C ATOM 25 N LIG 1 0.144 2.566 -0.611 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -0.703 3.098 -0.432 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.379 2.618 -1.070 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 1.333 4.701 -0.340 0.00 0.00 +0.137 C ATOM 29 C LIG 1 1.194 5.492 -1.640 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 2.678 6.402 0.805 0.00 0.00 +0.101 C ATOM 31 N LIG 1 2.549 5.003 0.436 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 3.362 4.702 -0.107 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -3.419 -0.630 -1.191 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.781 -1.682 -0.148 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.577 -2.832 -0.452 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -4.794 -3.800 0.566 0.00 0.00 -0.017 A ATOM 37 C LIG 1 -5.543 -4.959 0.303 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -6.110 -5.181 -0.948 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -5.941 -4.239 -1.951 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.269 -3.607 1.850 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -3.559 -2.456 2.162 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -5.192 -3.084 -1.705 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -3.347 -1.492 1.182 0.00 0.00 +0.132 A BRANCH 43 44 ATOM 44 O LIG 1 -2.651 -0.360 1.522 0.00 0.00 -0.434 OA BRANCH 44 45 ATOM 45 C LIG 1 -3.470 0.579 2.225 0.00 0.00 +0.541 C ATOM 46 F LIG 1 -3.639 0.156 3.502 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.693 0.678 1.649 0.00 0.00 -0.166 F ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 9