REMARK Name = BDB005458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.144 -0.622 0.129 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.112 -0.178 -0.711 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.035 -0.658 -0.158 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.491 -0.705 -0.408 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.912 -1.561 0.744 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.825 -1.976 1.559 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.808 -2.745 2.504 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.671 -1.359 0.950 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.664 -1.319 1.154 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.266 -1.944 0.965 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.774 -2.165 2.256 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.021 -1.898 3.335 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.103 -2.551 2.450 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.724 -2.800 4.039 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.954 -2.714 1.360 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.476 -2.475 0.074 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.146 -2.087 -0.120 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.172 0.652 -0.387 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.099 1.496 0.737 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.740 2.737 0.744 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.465 3.147 -0.372 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.253 4.675 -0.368 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.556 2.325 -1.493 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.915 1.083 -1.500 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.319 -0.896 -1.083 0.00 0.00 +0.245 A ATOM 26 C LIG 1 2.568 -0.349 -0.048 0.00 0.00 +0.083 A ATOM 27 C LIG 1 3.227 0.450 0.888 0.00 0.00 +0.051 A ATOM 28 C LIG 1 4.582 0.677 0.727 0.00 0.00 +0.149 A ATOM 29 N LIG 1 5.276 0.169 -0.319 0.00 0.00 -0.141 NA ATOM 30 N LIG 1 4.639 -0.634 -1.226 0.00 0.00 -0.110 NA BRANCH 28 31 ATOM 31 C LIG 1 5.300 1.580 1.670 0.00 0.00 +0.266 C ATOM 32 N LIG 1 6.644 1.353 1.983 0.00 0.00 -0.302 N ATOM 33 C LIG 1 7.390 0.155 1.623 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.375 2.369 2.719 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.660 2.521 2.143 0.00 0.00 -0.268 OA ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 3.576 -2.341 -2.910 0.00 0.00 +0.279 C ATOM 37 O LIG 1 2.679 -1.695 -2.012 0.00 0.00 -0.478 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.275 0.640 -1.908 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -0.455 0.074 -3.125 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -0.077 2.105 -1.657 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6