REMARK Name = BDB016900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.415 -0.023 0.236 0.00 0.00 +0.144 A ATOM 2 N LIG 1 2.263 -0.475 0.876 0.00 0.00 -0.339 N ATOM 3 H LIG 1 2.243 -0.868 1.809 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.244 -0.260 0.019 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -0.211 -0.438 -0.040 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -0.472 0.124 -1.407 0.00 0.00 -0.253 N ATOM 7 C LIG 1 0.726 0.587 -2.042 0.00 0.00 +0.272 C ATOM 8 O LIG 1 0.892 1.085 -3.143 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 1.774 0.315 -1.086 0.00 0.00 +0.149 A ATOM 10 N LIG 1 3.117 0.463 -0.971 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.767 0.085 -2.017 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -2.840 -0.560 -1.373 0.00 0.00 +0.053 A ATOM 13 C LIG 1 -4.093 -0.560 -2.005 0.00 0.00 +0.091 A ATOM 14 C LIG 1 -4.323 0.029 -3.240 0.00 0.00 +0.116 A ATOM 15 N LIG 1 -5.635 -0.152 -3.595 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -6.238 -0.831 -2.627 0.00 0.00 -0.065 NA ATOM 17 C LIG 1 -3.272 0.676 -3.906 0.00 0.00 -0.019 A ATOM 18 C LIG 1 -3.430 1.342 -5.241 0.00 0.00 +0.046 C ATOM 19 N LIG 1 -5.322 -1.063 -1.671 0.00 0.00 -0.247 N ATOM 20 C LIG 1 -5.700 -1.768 -0.475 0.00 0.00 +0.175 C ATOM 21 C LIG 1 -2.008 0.688 -3.265 0.00 0.00 +0.029 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 -0.908 0.277 1.105 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.150 1.661 1.085 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.778 2.291 2.163 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.157 1.545 3.276 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.930 2.319 4.604 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.913 0.174 3.322 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.289 -0.457 2.244 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 29 C LIG 1 5.040 -0.591 2.104 0.00 0.00 +0.225 A ATOM 30 C LIG 1 4.757 -0.082 0.830 0.00 0.00 +0.079 A ATOM 31 C LIG 1 5.847 0.398 0.091 0.00 0.00 +0.018 A ATOM 32 C LIG 1 7.134 0.358 0.621 0.00 0.00 +0.021 A ATOM 33 C LIG 1 7.299 -0.165 1.890 0.00 0.00 +0.114 A ATOM 34 N LIG 1 6.284 -0.641 2.642 0.00 0.00 -0.221 NA BRANCH 29 36 ATOM 35 C LIG 1 4.390 -1.587 4.131 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.984 -1.075 2.863 0.00 0.00 -0.479 OA ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 4