REMARK Name = BDB011206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.394 0.366 0.668 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.324 0.139 -0.201 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.803 0.589 0.428 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.261 0.658 0.136 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -2.724 1.270 1.421 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.665 1.573 2.311 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.679 2.165 3.376 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.481 1.101 1.649 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.895 0.982 1.819 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.090 1.559 1.691 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.617 1.494 2.993 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.862 1.041 4.007 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.960 1.788 3.240 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.604 1.685 4.835 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.806 2.145 2.192 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.307 2.195 0.893 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.963 1.898 0.645 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.891 -0.704 -0.138 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.503 -1.024 -1.375 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.617 -0.044 -2.512 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.072 -2.300 -1.551 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.022 -3.255 -0.537 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.718 -4.808 -0.789 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.413 -2.958 0.673 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.854 -1.695 0.870 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 26 C LIG 1 4.990 0.716 -0.356 0.00 0.00 +0.038 A ATOM 27 C LIG 1 3.637 0.990 -0.135 0.00 0.00 +0.026 A ATOM 28 C LIG 1 2.795 0.015 0.418 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.321 -1.242 0.782 0.00 0.00 +0.129 A ATOM 30 C LIG 1 4.674 -1.513 0.543 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.504 -0.541 -0.028 0.00 0.00 +0.016 A BRANCH 26 35 ATOM 32 C LIG 1 8.036 2.842 -1.037 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.164 1.782 -0.598 0.00 0.00 -0.314 N ATOM 34 H LIG 1 7.434 1.264 0.228 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.835 1.772 -0.973 0.00 0.00 +0.244 C ATOM 36 O LIG 1 5.339 2.585 -1.744 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 2.441 -2.132 1.342 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 2.965 -3.352 1.846 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.342 -0.468 -1.531 0.00 0.00 +0.081 C ATOM 40 C LIG 1 1.262 0.234 -2.529 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.581 -1.976 -1.496 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6