REMARK Name = BDB054228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.800 -0.180 0.742 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -1.040 0.022 1.708 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.418 0.182 0.221 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.674 0.053 -0.979 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.400 0.858 1.222 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 2.611 1.207 0.484 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.514 1.985 -0.167 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.488 0.238 0.014 0.00 0.00 +0.244 C ATOM 9 O LIG 1 3.546 -0.906 0.443 0.00 0.00 -0.273 OA BRANCH 8 10 ATOM 10 C LIG 1 4.344 0.772 -1.147 0.00 0.00 +0.216 C BRANCH 10 11 ATOM 11 O LIG 1 3.432 1.442 -2.054 0.00 0.00 -0.381 OA ATOM 12 H LIG 1 2.733 0.790 -2.270 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 5.118 -0.327 -1.914 0.00 0.00 +0.089 C BRANCH 13 14 ATOM 14 N LIG 1 5.727 0.244 -3.135 0.00 0.00 -0.325 NA ATOM 15 H LIG 1 5.931 -0.503 -3.796 0.00 0.00 +0.119 HD ATOM 16 H LIG 1 5.035 0.853 -3.580 0.00 0.00 +0.119 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 6.190 -1.079 -1.097 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 7.164 -0.242 -0.239 0.00 0.00 -0.016 C ATOM 19 C LIG 1 8.038 -1.183 0.600 0.00 0.00 +0.007 C ATOM 20 C LIG 1 8.061 0.682 -1.062 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 10 13 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 1.623 0.077 2.533 0.00 0.00 +0.034 C BRANCH 21 22 ATOM 22 C LIG 1 2.133 0.938 3.711 0.00 0.00 -0.015 C ATOM 23 C LIG 1 3.495 1.583 3.457 0.00 0.00 +0.007 C ATOM 24 C LIG 1 2.204 0.080 4.979 0.00 0.00 +0.007 C ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.846 -0.826 -0.052 0.00 0.00 +0.161 C BRANCH 25 28 ATOM 26 N LIG 1 -4.300 -0.614 -0.140 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -4.213 -0.789 -1.138 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -3.183 -0.487 0.641 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -3.235 -0.131 1.819 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -5.643 -0.284 0.345 0.00 0.00 +0.186 C BRANCH 30 31 ATOM 31 C LIG 1 -6.669 -1.004 -0.533 0.00 0.00 +0.328 C ATOM 32 O LIG 1 -6.397 -1.587 -1.578 0.00 0.00 -0.249 OA BRANCH 31 34 ATOM 33 C LIG 1 -8.928 -1.576 -0.749 0.00 0.00 +0.280 C ATOM 34 O LIG 1 -7.915 -0.917 0.013 0.00 0.00 -0.467 OA ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 C LIG 1 -5.905 1.232 0.407 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 -5.722 1.953 -0.911 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -6.789 2.082 -1.810 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -6.606 2.723 -3.036 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.358 3.238 -3.378 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.291 3.119 -2.490 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.472 2.485 -1.260 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 28 BRANCH 25 42 ATOM 42 C LIG 1 -1.577 -2.342 -0.203 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -2.492 -3.003 -1.236 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -1.656 -3.098 1.128 0.00 0.00 +0.009 C ENDBRANCH 25 42 ENDBRANCH 1 25 TORSDOF 18