REMARK Name = BDB027322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.018 0.264 -0.052 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.603 -0.700 -0.898 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.252 -1.717 -1.341 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.553 -1.872 -0.993 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.092 -0.958 -0.157 0.00 0.00 +0.074 A ATOM 6 C LIG 1 1.329 0.098 0.338 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.509 -1.179 0.195 0.00 0.00 +0.036 A ATOM 8 C LIG 1 4.399 -0.130 0.468 0.00 0.00 +0.133 A ATOM 9 F LIG 1 3.991 1.147 0.402 0.00 0.00 -0.205 F ATOM 10 C LIG 1 5.737 -0.357 0.800 0.00 0.00 +0.051 A ATOM 11 C LIG 1 6.240 -1.661 0.870 0.00 0.00 +0.058 A ATOM 12 C LIG 1 5.376 -2.725 0.584 0.00 0.00 +0.013 A ATOM 13 C LIG 1 4.036 -2.485 0.253 0.00 0.00 +0.013 A BRANCH 11 14 ATOM 14 C LIG 1 7.690 -1.907 1.203 0.00 0.00 +0.418 C ATOM 15 F LIG 1 8.198 -0.991 2.073 0.00 0.00 -0.166 F ATOM 16 F LIG 1 7.908 -3.123 1.776 0.00 0.00 -0.166 F ATOM 17 F LIG 1 8.488 -1.863 0.102 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 -1.949 -0.644 -1.264 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.956 -0.798 -0.187 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -4.036 -1.877 -0.515 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -4.691 -1.562 -1.891 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.803 -0.767 -2.853 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.323 -1.031 -2.631 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -3.385 -3.213 -0.642 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -2.421 -3.082 -0.948 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -3.305 -3.640 0.285 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -5.162 -1.891 0.583 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -4.650 -2.034 2.023 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -4.106 -0.859 2.435 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -3.671 -2.968 2.109 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -6.145 -2.899 0.277 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -6.922 -2.765 0.845 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 -0.832 1.449 0.429 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 1.742 5.537 0.024 0.00 0.00 +0.147 A ATOM 35 C LIG 1 1.099 4.479 0.688 0.00 0.00 +0.147 A ATOM 36 N LIG 1 0.940 4.175 2.027 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 0.239 3.061 2.037 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.050 2.627 0.769 0.00 0.00 -0.310 N ATOM 39 C LIG 1 0.467 3.538 -0.110 0.00 0.00 +0.166 A ATOM 40 N LIG 1 0.388 3.530 -1.450 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 1.034 4.590 -1.974 0.00 0.00 +0.225 A ATOM 42 N LIG 1 1.685 5.582 -1.327 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 2.413 6.556 0.688 0.00 0.00 -0.341 N ATOM 44 H LIG 1 2.135 6.657 1.657 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 2.487 7.393 0.125 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 10