REMARK Name = BDB005515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.417 0.762 0.057 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.510 -0.303 0.040 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.702 0.255 0.306 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.119 -0.149 0.444 0.00 0.00 +0.164 C ATOM 5 N LIG 1 -2.711 1.182 0.854 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.735 2.225 0.857 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.871 3.412 1.105 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.495 1.577 0.513 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.801 1.911 0.330 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.064 1.352 1.188 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.956 0.136 1.464 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.485 -0.998 1.524 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.317 0.380 1.668 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.204 -0.746 1.925 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.834 1.657 1.756 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.053 2.727 1.590 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.696 4.319 1.703 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.654 2.560 1.288 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.680 -0.669 -0.868 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -2.901 -2.043 -1.026 0.00 0.00 +0.130 A ATOM 21 F LIG 1 -2.596 -2.885 -0.029 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.408 -2.575 -2.208 0.00 0.00 +0.058 A ATOM 23 C LIG 1 -3.696 -1.722 -3.266 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 -4.321 -2.363 -4.735 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -3.474 -0.351 -3.149 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.965 0.174 -1.958 0.00 0.00 +0.010 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.807 0.378 0.709 0.00 0.00 +0.230 A ATOM 28 C LIG 1 2.840 0.679 -0.225 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.340 0.979 -1.468 0.00 0.00 +0.131 A ATOM 30 N LIG 1 4.649 0.920 -1.790 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.521 0.584 -0.823 0.00 0.00 +0.220 A ATOM 32 N LIG 1 5.126 0.307 0.430 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 6.877 0.488 -1.140 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.769 0.597 0.003 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.264 1.214 -2.340 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.455 -0.084 2.918 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.385 0.090 1.996 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.735 -1.714 -0.254 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.046 -1.956 -1.730 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.746 -2.401 0.661 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6