REMARK Name = BDB036133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.954 0.282 -2.391 0.00 0.00 +0.280 A ATOM 2 C LIG 1 3.090 -0.816 -2.372 0.00 0.00 +0.187 A ATOM 3 N LIG 1 3.450 -1.967 -2.990 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 4.648 -1.964 -3.592 0.00 0.00 +0.247 A ATOM 5 N LIG 1 5.509 -0.929 -3.631 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 5.151 0.223 -3.026 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.824 -0.793 -1.751 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.124 -1.964 -1.302 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.252 -1.025 -0.440 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -1.075 -0.625 -1.099 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -1.802 0.395 -0.219 0.00 0.00 +0.085 C ATOM 12 N LIG 1 -2.015 -0.053 1.166 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 -0.735 -0.442 1.783 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.030 -1.509 0.993 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.417 -0.018 -0.614 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 -3.038 -1.101 1.317 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 -4.479 -0.650 0.981 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -4.926 0.564 1.801 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -6.319 1.061 1.391 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -7.317 -0.069 1.011 0.00 0.00 -0.022 C ATOM 21 C LIG 1 -7.498 -0.181 -0.523 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -8.445 0.959 -0.914 0.00 0.00 +0.053 C ATOM 23 C LIG 1 -9.239 0.658 -2.171 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -9.314 1.057 0.318 0.00 0.00 +0.137 C ATOM 25 O LIG 1 -10.364 1.686 0.372 0.00 0.00 -0.297 OA ATOM 26 C LIG 1 -8.749 0.279 1.480 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -6.861 -1.403 1.620 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -5.458 -1.826 1.176 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 3.570 1.471 -1.787 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 5.424 2.173 -0.378 0.00 0.00 +0.082 A ATOM 31 C LIG 1 4.580 2.352 -1.484 0.00 0.00 +0.143 A ATOM 32 C LIG 1 4.700 3.498 -2.276 0.00 0.00 +0.050 A ATOM 33 C LIG 1 5.676 4.448 -1.972 0.00 0.00 +0.042 A ATOM 34 C LIG 1 6.507 4.258 -0.869 0.00 0.00 +0.124 A ATOM 35 F LIG 1 7.432 5.180 -0.578 0.00 0.00 -0.205 F ATOM 36 C LIG 1 6.386 3.135 -0.060 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 6.196 -0.015 0.487 0.00 0.00 -0.295 N ATOM 38 C LIG 1 5.254 1.017 0.518 0.00 0.00 +0.250 C ATOM 39 O LIG 1 4.269 1.041 1.253 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 6.038 -1.174 1.389 0.00 0.00 +0.070 C ATOM 41 C LIG 1 4.774 -1.981 1.088 0.00 0.00 +0.028 C ATOM 42 C LIG 1 6.122 -0.782 2.866 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 8.658 0.195 0.227 0.00 0.00 +0.024 C ATOM 44 C LIG 1 7.324 -0.068 -0.455 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 8