REMARK Name = BDB020824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.031 -0.284 0.623 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -0.835 -1.105 -0.219 0.00 0.00 +0.172 A ATOM 3 N LIG 1 -2.188 -0.871 -0.217 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -2.723 -1.820 -1.037 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -1.765 -2.551 -1.559 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -2.790 0.138 0.540 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.059 0.880 1.325 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.570 -2.102 -1.040 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -0.696 0.651 1.339 0.00 0.00 +0.126 A ENDROOT BRANCH 1 15 ATOM 10 O LIG 1 6.187 -0.385 2.090 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 5.628 -0.213 1.010 0.00 0.00 +0.307 C ATOM 12 N LIG 1 4.249 -0.393 0.864 0.00 0.00 -0.281 N ATOM 13 C LIG 1 3.637 -0.871 -0.380 0.00 0.00 +0.114 C ATOM 14 C LIG 1 2.223 -0.313 -0.548 0.00 0.00 +0.054 C ATOM 15 C LIG 1 1.423 -0.409 0.730 0.00 0.00 -0.036 C ATOM 16 C LIG 1 2.045 -0.624 1.906 0.00 0.00 -0.004 C ATOM 17 C LIG 1 3.531 -0.748 2.082 0.00 0.00 +0.137 C ATOM 18 N LIG 1 6.258 0.208 -0.140 0.00 0.00 -0.269 N ATOM 19 H LIG 1 5.658 0.688 -0.793 0.00 0.00 +0.156 HD BRANCH 18 20 ATOM 20 C LIG 1 7.644 0.334 -0.360 0.00 0.00 +0.035 A ATOM 21 C LIG 1 8.614 -0.216 0.482 0.00 0.00 +0.025 A ATOM 22 C LIG 1 9.975 -0.064 0.191 0.00 0.00 +0.022 A ATOM 23 C LIG 1 10.368 0.633 -0.948 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 12.040 0.818 -1.307 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 9.412 1.177 -1.802 0.00 0.00 +0.022 A ATOM 26 C LIG 1 8.053 1.024 -1.509 0.00 0.00 +0.025 A ENDBRANCH 18 20 ENDBRANCH 1 15 BRANCH 6 27 ATOM 27 N LIG 1 -4.152 0.347 0.492 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -4.382 0.973 1.266 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.745 0.916 -0.719 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 -6.209 1.169 -0.505 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -7.120 0.151 -0.233 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -6.903 -1.302 -0.031 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -8.354 -1.781 -0.077 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -9.226 -0.675 0.249 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 -8.466 0.431 -0.029 0.00 0.00 +0.124 A ATOM 36 C LIG 1 -8.971 1.714 -0.085 0.00 0.00 +0.049 A ATOM 37 C LIG 1 -8.082 2.748 -0.372 0.00 0.00 +0.042 A ATOM 38 C LIG 1 -6.724 2.471 -0.580 0.00 0.00 +0.129 A ATOM 39 F LIG 1 -5.900 3.494 -0.850 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 6 27 TORSDOF 5