REMARK Name = BDB011203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.683 0.194 1.706 0.00 0.00 +0.055 A ATOM 2 N LIG 1 1.242 0.072 0.379 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.114 0.241 0.390 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.243 0.269 -0.583 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -2.355 0.659 0.337 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.932 0.805 1.679 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.590 1.054 2.675 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.521 0.538 1.661 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.581 0.486 2.507 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.570 1.225 -0.147 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.095 2.412 0.395 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.394 3.105 1.307 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.294 2.951 -0.078 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -5.915 4.421 0.574 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.992 2.319 -1.104 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.481 1.150 -1.661 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.279 0.611 -1.189 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.470 -1.024 -1.357 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -1.729 -2.292 -0.780 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.805 -2.530 0.705 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.921 -3.408 -1.622 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -1.872 -3.281 -3.008 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.112 -4.661 -4.005 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.633 -2.044 -3.587 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.437 -0.930 -2.771 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.050 1.032 1.939 0.00 0.00 +0.224 A ATOM 27 C LIG 1 3.074 0.050 2.146 0.00 0.00 +0.060 A ATOM 28 C LIG 1 3.458 -1.106 2.832 0.00 0.00 +0.017 A ATOM 29 C LIG 1 4.773 -1.248 3.264 0.00 0.00 +0.021 A ATOM 30 C LIG 1 5.667 -0.225 2.996 0.00 0.00 +0.114 A ATOM 31 N LIG 1 5.339 0.909 2.340 0.00 0.00 -0.221 NA BRANCH 26 33 ATOM 32 C LIG 1 4.689 3.169 1.215 0.00 0.00 +0.279 C ATOM 33 O LIG 1 3.674 2.173 1.251 0.00 0.00 -0.479 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 2.117 -0.175 -0.769 0.00 0.00 +0.081 C ATOM 35 C LIG 1 1.901 0.806 -1.920 0.00 0.00 +0.030 C ATOM 36 C LIG 1 2.081 -1.631 -1.225 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5