REMARK Name = BDB005448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.811 1.043 0.037 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.267 0.625 0.822 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.375 0.899 0.082 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.845 0.776 0.170 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.205 1.299 -1.189 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.082 1.774 -1.919 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.039 2.366 -2.984 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.952 1.453 -1.081 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.396 1.546 -1.125 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.556 1.439 -1.615 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.974 1.179 -2.939 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.079 0.632 -4.020 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.324 1.389 -3.292 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.262 1.798 -2.348 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.857 2.007 -1.039 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -8.004 2.506 0.144 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.522 1.829 -0.673 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.323 -0.651 0.408 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -4.049 -1.021 1.566 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.431 -0.034 2.637 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.466 -2.356 1.721 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.159 -3.318 0.761 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.676 -4.943 0.982 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.437 -2.970 -0.372 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.024 -1.649 -0.546 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 2.885 2.014 1.036 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.222 0.953 0.403 0.00 0.00 +0.060 A ATOM 28 C LIG 1 2.952 -0.191 0.059 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.311 -0.290 0.382 0.00 0.00 +0.038 A ATOM 30 C LIG 1 4.948 0.756 1.062 0.00 0.00 +0.016 A ATOM 31 C LIG 1 4.233 1.909 1.389 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 5.027 -1.541 0.023 0.00 0.00 +0.244 C ATOM 33 N LIG 1 6.353 -1.405 -0.329 0.00 0.00 -0.309 N ATOM 34 H LIG 1 6.772 -0.486 -0.363 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 4.427 -2.609 0.036 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 7.183 -2.556 -0.656 0.00 0.00 +0.067 C ATOM 37 C LIG 1 8.339 -2.134 -1.557 0.00 0.00 +0.027 C ATOM 38 C LIG 1 7.705 -3.217 0.617 0.00 0.00 +0.027 C ENDBRANCH 33 36 ENDBRANCH 29 32 BRANCH 26 40 ATOM 39 C LIG 1 2.320 4.141 0.388 0.00 0.00 +0.277 C ATOM 40 O LIG 1 2.204 3.146 1.408 0.00 0.00 -0.494 OA ENDBRANCH 26 40 ENDBRANCH 1 27 BRANCH 2 41 ATOM 41 C LIG 1 -0.268 -0.009 2.135 0.00 0.00 +0.083 C ATOM 42 C LIG 1 0.449 0.791 3.221 0.00 0.00 +0.030 C ATOM 43 C LIG 1 0.208 -1.459 2.087 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 7