REMARK Name = BDB027357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.715 0.684 -0.733 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.289 1.469 -0.144 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.137 2.619 0.535 0.00 0.00 +0.135 A ATOM 4 N LIG 1 -1.416 3.049 0.652 0.00 0.00 -0.252 NA ATOM 5 C LIG 1 -2.375 2.308 0.051 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -2.050 1.139 -0.644 0.00 0.00 +0.037 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.769 2.801 0.165 0.00 0.00 +0.091 A ATOM 8 N LIG 1 -4.720 2.105 -0.517 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -5.998 2.542 -0.423 0.00 0.00 +0.165 A ATOM 10 CL LIG 1 -7.125 1.605 -1.316 0.00 0.00 -0.059 Cl ATOM 11 C LIG 1 -6.394 3.644 0.315 0.00 0.00 +0.160 A ATOM 12 F LIG 1 -7.674 4.036 0.373 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.426 4.352 1.006 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.099 3.927 0.931 0.00 0.00 +0.033 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.663 1.215 -0.177 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.118 0.164 0.753 0.00 0.00 +0.129 C ATOM 17 C LIG 1 3.685 -0.009 0.765 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.327 1.221 0.084 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.817 1.466 -1.336 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.307 1.272 -1.489 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 4.164 -0.007 2.175 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 3.984 0.908 2.593 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 3.633 -0.675 2.733 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.071 -1.387 0.108 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 5.576 -1.644 -0.107 0.00 0.00 +0.371 C ATOM 26 F LIG 1 6.132 -0.727 -0.934 0.00 0.00 -0.206 F ATOM 27 F LIG 1 6.272 -1.628 1.050 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 3.349 -1.606 -1.123 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 3.529 -2.517 -1.419 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.423 -0.583 -1.505 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -2.541 -4.294 0.793 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.322 -3.376 -0.248 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -2.925 -3.203 -1.477 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -2.296 -2.182 -2.018 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -1.328 -1.678 -1.188 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -1.320 -2.438 -0.050 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -0.527 -2.313 1.027 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -0.844 -3.231 1.964 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -1.790 -4.194 1.913 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -3.507 -5.292 0.737 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -3.791 -5.594 1.659 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -4.238 -5.099 0.060 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9