REMARK Name = BDB005465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.802 0.716 0.892 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.908 -0.294 0.492 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.333 0.224 0.705 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.762 -0.151 0.590 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.386 1.053 1.236 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.429 2.035 1.609 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.591 3.120 2.142 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.157 1.450 1.264 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.151 1.761 1.394 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.981 0.435 -0.423 0.00 0.00 +0.243 A ATOM 11 C LIG 1 3.206 0.540 0.826 0.00 0.00 +0.085 A ATOM 12 C LIG 1 3.926 0.551 1.952 0.00 0.00 +0.088 A ATOM 13 C LIG 1 5.392 0.377 1.923 0.00 0.00 +0.268 A ATOM 14 O LIG 1 6.010 0.381 2.984 0.00 0.00 -0.266 OA ATOM 15 N LIG 1 5.963 0.195 0.669 0.00 0.00 -0.229 N ATOM 16 C LIG 1 7.401 0.053 0.541 0.00 0.00 +0.176 C ATOM 17 N LIG 1 5.259 0.263 -0.515 0.00 0.00 -0.130 NA BRANCH 10 19 ATOM 18 C LIG 1 3.845 0.527 -2.787 0.00 0.00 +0.279 C ATOM 19 O LIG 1 3.185 0.535 -1.516 0.00 0.00 -0.478 OA ENDBRANCH 10 19 ENDBRANCH 1 11 BRANCH 5 20 ATOM 20 C LIG 1 -3.795 1.173 1.455 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -4.647 0.055 1.478 0.00 0.00 +0.163 A ATOM 22 F LIG 1 -4.142 -1.185 1.382 0.00 0.00 -0.202 F ATOM 23 C LIG 1 -6.027 0.192 1.665 0.00 0.00 +0.078 A ATOM 24 CL LIG 1 -7.045 -1.198 1.689 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -6.591 1.450 1.843 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -5.768 2.571 1.841 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -4.387 2.431 1.651 0.00 0.00 +0.026 A ENDBRANCH 5 20 BRANCH 4 28 ATOM 28 C LIG 1 -2.220 -0.328 -0.851 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.041 0.683 -1.813 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.473 0.502 -3.130 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.093 -0.688 -3.498 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -3.623 -0.911 -5.119 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -3.286 -1.699 -2.562 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -2.852 -1.520 -1.246 0.00 0.00 +0.007 A ENDBRANCH 4 28 BRANCH 2 35 ATOM 35 C LIG 1 1.252 -1.651 0.068 0.00 0.00 +0.083 C ATOM 36 C LIG 1 0.920 -1.922 -1.398 0.00 0.00 +0.030 C ATOM 37 C LIG 1 0.647 -2.718 0.982 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 5