REMARK Name = BDB034056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 2.179 1.174 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.187 1.001 1.085 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.510 1.355 1.219 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.764 2.333 1.138 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.175 -0.161 0.902 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.592 0.397 0.999 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.228 0.761 -0.361 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.781 -0.296 -1.050 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.935 -1.150 -0.527 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.264 1.920 -0.779 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.702 -0.070 -2.159 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -6.151 -0.188 -1.641 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -6.446 -0.628 -0.532 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -7.133 0.206 -2.505 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -6.935 0.850 -3.258 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -8.070 0.219 -2.121 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -4.411 -0.983 -3.361 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -4.131 -2.475 -3.079 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -5.288 -3.199 -2.392 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -3.801 -3.188 -4.397 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -3.638 0.511 2.120 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -4.342 -0.819 2.405 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -5.601 -0.707 3.274 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -5.381 -0.193 4.697 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -5.167 1.248 4.746 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -5.974 1.729 4.352 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -5.095 1.546 5.719 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 2.049 1.671 1.778 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.615 1.047 1.201 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.114 1.486 3.140 0.00 0.00 +0.231 C ATOM 31 O LIG 1 1.282 1.974 3.906 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 3.313 0.654 3.671 0.00 0.00 +0.144 C BRANCH 32 33 ATOM 33 N LIG 1 3.184 0.568 5.156 0.00 0.00 -0.320 NA ATOM 34 H LIG 1 3.181 1.532 5.506 0.00 0.00 +0.119 HD ATOM 35 H LIG 1 2.224 0.269 5.346 0.00 0.00 +0.119 HD ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 3.335 -0.764 3.078 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 C LIG 1 4.205 -0.835 1.854 0.00 0.00 +0.081 A ATOM 38 S LIG 1 5.430 -2.031 1.729 0.00 0.00 -0.072 S ATOM 39 C LIG 1 5.888 -1.408 0.193 0.00 0.00 +0.039 A ATOM 40 C LIG 1 5.060 -0.331 -0.124 0.00 0.00 +0.078 A ATOM 41 C LIG 1 5.264 0.334 -1.348 0.00 0.00 +0.029 A ATOM 42 C LIG 1 6.279 -0.093 -2.215 0.00 0.00 +0.006 A ATOM 43 C LIG 1 7.104 -1.176 -1.891 0.00 0.00 -0.044 A ATOM 44 C LIG 1 6.911 -1.844 -0.668 0.00 0.00 +0.021 A ATOM 45 N LIG 1 4.100 -0.015 0.828 0.00 0.00 -0.244 NA BRANCH 43 46 ATOM 46 C LIG 1 8.196 -1.605 -2.859 0.00 0.00 +0.013 C ATOM 47 C LIG 1 8.028 -3.062 -3.298 0.00 0.00 +0.012 C ATOM 48 C LIG 1 9.587 -1.370 -2.265 0.00 0.00 +0.012 C ENDBRANCH 43 46 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 1.098 2.844 -0.195 0.00 0.00 +0.015 C ATOM 50 C LIG 1 1.415 1.824 -1.297 0.00 0.00 +0.010 C BRANCH 49 52 ATOM 51 C LIG 1 -0.353 4.926 0.248 0.00 0.00 +0.004 C ATOM 52 C LIG 1 -0.029 3.774 -0.692 0.00 0.00 +0.002 C ENDBRANCH 49 52 ENDBRANCH 1 49 TORSDOF 20