REMARK Name = BDB060505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.734 0.494 1.210 0.00 0.00 -0.312 N ATOM 2 C LIG 1 -0.930 1.015 0.235 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.284 0.365 0.390 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.317 0.712 -0.505 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.054 1.661 -1.439 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.181 2.200 -1.467 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -0.435 3.388 -2.674 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.234 -0.515 1.451 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -1.242 1.950 -0.675 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -0.997 -0.422 1.910 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.569 0.096 -0.443 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.689 -0.380 0.450 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.685 0.918 -0.864 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.972 0.166 -0.614 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.322 -0.923 -1.427 0.00 0.00 +0.020 A ATOM 16 C LIG 1 6.503 -1.625 -1.190 0.00 0.00 +0.018 A ATOM 17 BR LIG 1 6.963 -3.089 -2.295 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 7.346 -1.258 -0.143 0.00 0.00 +0.015 A ATOM 19 C LIG 1 7.002 -0.183 0.676 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.821 0.524 0.444 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.097 0.885 1.482 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C LIG 1 -4.312 -1.124 0.462 0.00 0.00 +0.176 C ATOM 23 C LIG 1 -4.106 0.390 0.447 0.00 0.00 +0.169 C ATOM 24 O LIG 1 -5.406 0.970 0.715 0.00 0.00 -0.370 OA ATOM 25 C LIG 1 -6.405 -0.066 0.596 0.00 0.00 +0.194 C ATOM 26 C LIG 1 -5.725 -1.242 -0.083 0.00 0.00 +0.171 C BRANCH 22 27 ATOM 27 O LIG 1 -3.366 -1.815 -0.334 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -3.750 -1.871 -1.234 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -5.691 -1.087 -1.510 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 -5.716 -0.134 -1.716 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7