REMARK Name = BDB027360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.165 0.362 0.475 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.158 -0.283 -0.259 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.579 -1.247 -1.179 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.866 -1.597 -1.410 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.828 -0.978 -0.686 0.00 0.00 +0.071 A ATOM 6 C LIG 1 2.508 0.003 0.253 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.216 -1.397 -0.970 0.00 0.00 +0.001 A ATOM 8 C LIG 1 4.589 -1.786 -2.273 0.00 0.00 +0.016 A ATOM 9 C LIG 1 5.898 -2.167 -2.528 0.00 0.00 -0.016 A ATOM 10 C LIG 1 6.512 -2.628 -3.797 0.00 0.00 +0.195 C ATOM 11 O LIG 1 7.930 -2.696 -3.513 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 8.139 -2.662 -2.081 0.00 0.00 +0.195 C ATOM 13 C LIG 1 6.849 -2.187 -1.524 0.00 0.00 -0.017 A ATOM 14 C LIG 1 6.525 -1.830 -0.230 0.00 0.00 +0.007 A ATOM 15 C LIG 1 5.209 -1.436 0.041 0.00 0.00 +0.010 A ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 N LIG 1 -1.196 0.063 -0.046 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -1.994 -1.099 0.449 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.415 -0.615 0.904 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -4.084 0.091 -0.304 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -3.203 1.180 -0.930 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.802 0.664 -1.256 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -4.288 -1.801 1.344 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -3.855 -3.055 1.063 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -4.641 -4.084 1.444 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 -4.018 -5.633 1.054 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 -5.852 -3.950 2.095 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -6.292 -2.663 2.377 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -5.506 -1.578 1.998 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 -3.269 0.367 2.016 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -2.795 -0.105 2.787 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -2.577 1.065 1.710 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 2 16 BRANCH 1 32 ATOM 32 C LIG 1 0.843 1.429 1.492 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -1.827 5.357 0.558 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -0.750 4.468 0.408 0.00 0.00 +0.147 A ATOM 35 N LIG 1 0.349 4.467 -0.427 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 1.011 3.373 -0.108 0.00 0.00 +0.202 A ATOM 37 N LIG 1 0.386 2.666 0.886 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -0.730 3.369 1.251 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -1.621 3.063 2.208 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -2.601 3.988 2.265 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -2.749 5.101 1.513 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -1.983 6.500 -0.217 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -1.120 6.810 -0.648 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.556 7.194 0.244 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 7