REMARK Name = BDB005363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.662 -0.016 0.785 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.708 -0.601 -0.053 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.490 -0.320 0.525 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.928 -0.527 0.268 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.488 0.103 1.509 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.474 0.641 2.356 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.580 1.207 3.433 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.237 0.340 1.680 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.091 0.510 1.869 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.888 0.117 1.802 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.799 -0.732 1.147 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.363 -1.651 0.271 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.170 -0.688 1.426 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.260 -1.745 0.610 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.668 0.201 2.372 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.787 1.044 3.041 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.415 1.000 2.759 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.378 0.152 -1.017 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.841 -0.625 -2.093 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.238 -0.024 -3.290 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.172 1.360 -3.426 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.656 2.099 -4.902 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.714 2.149 -2.374 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.319 1.549 -1.176 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.708 0.881 -0.345 0.00 0.00 +0.149 A ATOM 26 C LIG 1 3.108 0.003 0.565 0.00 0.00 +0.062 A ATOM 27 C LIG 1 3.912 -0.832 1.352 0.00 0.00 +0.039 A ATOM 28 C LIG 1 5.291 -0.820 1.169 0.00 0.00 +0.056 A ATOM 29 N LIG 1 5.884 -0.021 0.252 0.00 0.00 -0.255 NA ATOM 30 C LIG 1 5.090 0.814 -0.465 0.00 0.00 +0.157 A BRANCH 25 32 ATOM 31 C LIG 1 3.513 2.826 -1.696 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.891 1.722 -1.050 0.00 0.00 -0.493 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.190 -1.712 1.987 0.00 0.00 +0.173 C BRANCH 33 34 ATOM 34 C LIG 1 6.349 -1.239 3.367 0.00 0.00 +0.069 C ATOM 35 N LIG 1 6.480 -0.904 4.471 0.00 0.00 -0.196 NA ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.878 -1.413 -1.251 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.861 -2.573 -1.082 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.183 -0.592 -2.501 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7