REMARK Name = BDB006302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.448 0.385 0.634 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.715 -0.311 -0.354 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.578 0.153 -0.211 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.950 0.118 -0.783 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.686 1.023 0.137 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.865 1.565 1.156 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.133 2.417 1.988 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.565 0.978 0.908 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.616 1.042 1.503 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.047 1.270 0.033 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.886 1.354 1.302 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.442 0.959 2.378 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.202 1.800 1.138 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.036 1.946 2.320 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.785 1.920 -0.112 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.086 1.684 -1.227 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.817 1.805 -2.780 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.683 1.363 -1.149 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.462 -1.307 -0.727 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -2.802 -1.964 -1.921 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.308 -3.264 -1.896 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.611 -3.853 -3.062 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.495 -3.932 -0.690 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.119 -5.535 -0.660 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.178 -3.294 0.506 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -2.669 -1.990 0.489 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.788 0.590 -0.127 0.00 0.00 +0.245 A ATOM 28 C LIG 1 2.834 0.488 0.855 0.00 0.00 +0.145 A ATOM 29 C LIG 1 3.316 0.578 2.138 0.00 0.00 +0.147 A ATOM 30 N LIG 1 4.630 0.657 2.435 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 5.506 0.688 1.419 0.00 0.00 +0.220 A ATOM 32 N LIG 1 5.110 0.669 0.136 0.00 0.00 -0.178 NA BRANCH 31 33 ATOM 33 N LIG 1 6.872 0.725 1.704 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.193 1.167 3.052 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.697 1.253 0.629 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.461 0.843 -2.366 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.384 0.753 -1.437 0.00 0.00 -0.478 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 1.301 -1.362 -1.265 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.964 -1.095 -2.731 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.868 -2.769 -0.848 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6