REMARK Name = BDB047411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.818 2.264 1.531 0.00 0.00 -0.264 N ATOM 2 C LIG 1 3.943 1.411 1.087 0.00 0.00 +0.121 C ATOM 3 C LIG 1 5.302 2.146 1.323 0.00 0.00 +0.106 C ATOM 4 N LIG 1 5.458 2.871 2.591 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 5.583 3.865 2.389 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 4.291 2.719 3.463 0.00 0.00 +0.178 C ATOM 7 C LIG 1 2.976 2.994 2.730 0.00 0.00 +0.234 C ATOM 8 O LIG 1 2.126 3.728 3.234 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -1.151 1.660 0.133 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -0.678 2.945 0.387 0.00 0.00 +0.047 A ATOM 11 C LIG 1 0.631 3.133 0.851 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.489 2.046 1.055 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.000 0.759 0.811 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.306 0.571 0.348 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -2.400 1.334 -0.318 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.339 2.401 -0.456 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -4.674 1.817 -0.904 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -5.254 0.859 0.133 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -6.569 0.443 -0.234 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.573 -0.629 -1.177 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -8.541 -2.230 -0.990 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -8.001 -1.023 -1.448 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -8.831 -0.156 -2.178 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -10.152 -0.506 -2.468 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.661 -1.729 -2.035 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.854 -2.595 -1.299 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -8.016 -2.939 1.123 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -7.768 -3.108 -0.275 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 3.909 1.011 -0.415 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 O LIG 1 5.080 0.290 -0.813 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 5.003 -1.103 -0.528 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 C LIG 1 6.332 -1.719 -0.877 0.00 0.00 -0.021 A ATOM 33 C LIG 1 7.302 -1.946 0.112 0.00 0.00 +0.019 A ATOM 34 C LIG 1 8.557 -2.503 -0.204 0.00 0.00 +0.073 A ATOM 35 C LIG 1 8.830 -2.823 -1.540 0.00 0.00 +0.053 A ATOM 36 CL LIG 1 10.335 -3.510 -2.030 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 7.875 -2.588 -2.534 0.00 0.00 +0.021 A ATOM 38 C LIG 1 6.636 -2.036 -2.206 0.00 0.00 +0.007 A BRANCH 34 39 ATOM 39 C LIG 1 9.573 -2.739 0.882 0.00 0.00 +0.419 C ATOM 40 F LIG 1 10.726 -2.041 0.700 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.122 -2.374 2.119 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.927 -4.048 1.006 0.00 0.00 -0.166 F ENDBRANCH 34 39 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 14