REMARK Name = BDB030559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.063 -0.625 0.037 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.228 -1.426 0.645 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.320 -0.136 -0.389 0.00 0.00 +0.159 A ATOM 4 C LIG 1 -2.329 0.034 0.560 0.00 0.00 +0.203 A ATOM 5 F LIG 1 -2.087 -0.320 1.833 0.00 0.00 -0.198 F ATOM 6 C LIG 1 -3.549 0.571 0.151 0.00 0.00 +0.163 A ATOM 7 N LIG 1 -3.720 0.914 -1.147 0.00 0.00 -0.218 NA ATOM 8 C LIG 1 -2.695 0.719 -1.988 0.00 0.00 +0.225 A ATOM 9 N LIG 1 -1.502 0.206 -1.674 0.00 0.00 -0.218 NA BRANCH 6 10 ATOM 10 N LIG 1 -4.649 0.738 1.027 0.00 0.00 -0.305 N BRANCH 10 11 ATOM 11 C LIG 1 -4.560 0.422 2.462 0.00 0.00 +0.075 C ATOM 12 C LIG 1 -5.754 -0.067 3.243 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -4.625 -1.004 2.946 0.00 0.00 +0.024 C ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 -5.607 1.786 0.640 0.00 0.00 +0.142 C BRANCH 14 15 ATOM 15 C LIG 1 -6.955 1.227 0.218 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -8.131 1.905 0.576 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -9.381 1.438 0.159 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -9.484 0.290 -0.642 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -8.312 -0.387 -1.002 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -7.063 0.080 -0.582 0.00 0.00 +0.006 A BRANCH 18 21 ATOM 21 C LIG 1 -10.837 -0.204 -1.089 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -11.645 0.802 -1.527 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -10.779 -1.102 -2.112 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -11.524 -0.822 -0.087 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 0.920 -0.897 -1.007 0.00 0.00 +0.109 C BRANCH 25 29 ATOM 26 N LIG 1 4.589 0.115 -0.997 0.00 0.00 -0.289 NA ATOM 27 C LIG 1 3.657 0.293 0.135 0.00 0.00 +0.116 C ATOM 28 C LIG 1 2.400 1.074 -0.302 0.00 0.00 +0.133 C ATOM 29 C LIG 1 1.660 0.380 -1.456 0.00 0.00 +0.037 C ATOM 30 C LIG 1 2.659 0.060 -2.583 0.00 0.00 +0.023 C ATOM 31 C LIG 1 3.918 -0.649 -2.078 0.00 0.00 +0.085 C BRANCH 28 32 ATOM 32 O LIG 1 2.817 2.384 -0.729 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 3.627 2.241 -1.254 0.00 0.00 +0.210 HD ENDBRANCH 28 32 BRANCH 26 34 ATOM 34 C LIG 1 5.909 -0.542 -0.652 0.00 0.00 +0.146 C BRANCH 34 35 ATOM 35 C LIG 1 6.611 -0.059 0.668 0.00 0.00 +0.019 C ATOM 36 C LIG 1 8.138 -0.291 0.695 0.00 0.00 +0.033 C ATOM 37 C LIG 1 8.500 -1.774 0.772 0.00 0.00 +0.160 C ATOM 38 O LIG 1 7.547 -2.541 1.512 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 6.939 -1.788 2.551 0.00 0.00 +0.160 C ATOM 40 C LIG 1 6.018 -0.736 1.936 0.00 0.00 +0.033 C ENDBRANCH 34 35 BRANCH 34 44 ATOM 41 N LIG 1 6.929 1.050 -2.239 0.00 0.00 -0.328 N ATOM 42 H LIG 1 6.123 1.625 -2.018 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 7.405 1.231 -3.112 0.00 0.00 +0.145 HD ATOM 44 C LIG 1 6.847 -0.266 -1.862 0.00 0.00 +0.228 C ATOM 45 O LIG 1 7.500 -1.130 -2.437 0.00 0.00 -0.274 OA ENDBRANCH 34 44 ENDBRANCH 26 34 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 12