REMARK Name = BDB021837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.340 -0.261 0.596 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.411 0.647 0.542 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.062 1.948 0.256 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.118 2.218 0.478 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.569 0.284 0.735 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 2.495 0.378 -1.094 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.465 -0.140 -1.997 0.00 0.00 +0.086 C ATOM 8 C LIG 1 0.076 0.142 -1.417 0.00 0.00 +0.038 C ATOM 9 C LIG 1 0.038 0.047 0.122 0.00 0.00 +0.080 C ATOM 10 C LIG 1 1.147 -0.890 0.612 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.527 -0.381 0.167 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 3.807 0.433 -1.757 0.00 0.00 +0.085 C BRANCH 12 13 ATOM 13 C LIG 1 4.892 1.092 -0.896 0.00 0.00 +0.028 C BRANCH 13 14 ATOM 14 C LIG 1 6.186 1.274 -1.690 0.00 0.00 +0.090 C BRANCH 14 16 ATOM 15 C LIG 1 8.086 2.415 -0.199 0.00 0.00 +0.004 C ATOM 16 C LIG 1 7.230 1.902 -0.866 0.00 0.00 -0.106 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.925 3.014 -0.076 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -4.277 2.854 -0.387 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -5.077 3.957 -0.737 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -4.499 5.233 -0.776 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -3.150 5.402 -0.475 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.368 4.298 -0.129 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -6.537 3.749 -1.052 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -6.742 2.781 -1.988 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -7.150 4.867 -1.538 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -7.260 3.378 0.041 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -1.708 -1.673 0.813 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 -1.360 -2.188 2.200 0.00 0.00 -0.009 A ATOM 29 C LIG 1 -0.651 -3.389 2.451 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -0.385 -3.748 3.781 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -0.821 -2.964 4.851 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.542 -1.804 4.612 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.815 -1.426 3.300 0.00 0.00 +0.007 A BRANCH 29 34 ATOM 34 N LIG 1 -0.240 -4.208 1.373 0.00 0.00 -0.284 N ATOM 35 H LIG 1 -0.547 -3.945 0.446 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 0.544 -5.347 1.393 0.00 0.00 +0.232 C ATOM 37 O LIG 1 1.058 -5.855 2.388 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 0.766 -6.002 0.035 0.00 0.00 +0.204 C ATOM 39 CL LIG 1 0.087 -5.064 -1.320 0.00 0.00 -0.116 Cl ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11