REMARK Name = BDB027367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.567 -0.048 0.482 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.312 -0.509 -0.507 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.090 -1.648 -1.210 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.252 -2.318 -1.022 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.109 -1.838 -0.090 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -1.787 -0.721 0.679 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.384 -2.573 0.054 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.577 -1.923 0.428 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -5.734 -2.667 0.547 0.00 0.00 +0.167 A ATOM 10 O LIG 1 -6.956 -2.180 0.898 0.00 0.00 -0.453 OA ATOM 11 C LIG 1 -7.751 -3.382 0.844 0.00 0.00 +0.466 C ATOM 12 O LIG 1 -6.995 -4.556 0.480 0.00 0.00 -0.453 OA ATOM 13 C LIG 1 -5.758 -4.018 0.308 0.00 0.00 +0.166 A ATOM 14 C LIG 1 -4.627 -4.703 -0.067 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -3.439 -3.971 -0.195 0.00 0.00 +0.014 A ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 N LIG 1 1.533 0.155 -0.726 0.00 0.00 -0.326 N ATOM 17 C LIG 1 2.662 -0.526 -0.041 0.00 0.00 +0.133 C ATOM 18 C LIG 1 3.959 0.349 -0.085 0.00 0.00 +0.075 C ATOM 19 C LIG 1 4.252 0.751 -1.553 0.00 0.00 +0.031 C ATOM 20 C LIG 1 3.033 1.381 -2.239 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.806 0.473 -2.139 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 5.123 -0.444 0.541 0.00 0.00 +0.064 A ATOM 23 N LIG 1 5.575 -0.009 1.750 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 6.585 -0.695 2.325 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 7.094 -0.075 3.839 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 7.183 -1.811 1.775 0.00 0.00 +0.040 A ATOM 27 C LIG 1 6.711 -2.257 0.547 0.00 0.00 +0.005 A ATOM 28 C LIG 1 5.670 -1.571 -0.077 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 3.740 1.618 0.680 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 4.618 2.140 0.652 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 3.676 1.346 1.666 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 2 16 BRANCH 1 32 ATOM 32 C LIG 1 -0.267 1.181 1.305 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -3.012 4.824 -0.323 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -1.835 4.080 -0.135 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -0.529 4.286 -0.535 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 0.133 3.255 -0.052 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -0.685 2.392 0.628 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -1.948 2.916 0.610 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -3.059 2.423 1.185 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -4.117 3.224 0.944 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -4.157 4.379 0.244 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -3.053 6.012 -1.043 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -2.143 6.451 -1.135 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -3.833 6.593 -0.768 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 7