REMARK Name = BDB049166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.371 0.722 -0.064 0.00 0.00 +0.157 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.749 -0.739 0.113 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.060 -1.814 -0.570 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.662 -3.013 -0.204 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.228 -4.261 -0.671 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.139 -4.277 -1.545 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.484 -3.100 -1.945 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.439 -5.787 -2.140 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.698 -2.696 0.629 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -3.345 -3.360 1.036 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.030 -1.864 -1.469 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.768 -1.339 0.862 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -3.767 -0.784 1.733 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -3.864 0.350 2.162 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -4.653 -1.731 2.110 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -5.273 -1.226 2.681 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.439 1.646 1.114 0.00 0.00 +0.173 A ATOM 18 N LIG 1 -0.877 1.427 2.349 0.00 0.00 -0.223 N ATOM 19 N LIG 1 -1.026 2.523 3.119 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 -1.648 3.405 2.356 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -1.880 2.895 1.108 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 -0.148 0.290 2.877 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 1.180 0.066 2.194 0.00 0.00 -0.026 A ATOM 24 C LIG 1 1.549 -1.222 1.788 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.775 -1.443 1.157 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.664 -0.391 0.935 0.00 0.00 +0.121 A ATOM 27 C LIG 1 3.319 0.890 1.363 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.090 1.115 1.994 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 O LIG 1 4.822 -0.747 0.302 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 5.764 0.295 0.030 0.00 0.00 +0.266 C BRANCH 30 31 ATOM 31 C LIG 1 6.988 -0.233 -0.693 0.00 0.00 +0.008 A ATOM 32 C LIG 1 8.035 0.635 -1.049 0.00 0.00 +0.047 A ATOM 33 CL LIG 1 7.977 2.324 -0.681 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 9.168 0.157 -1.718 0.00 0.00 +0.020 A ATOM 35 C LIG 1 9.272 -1.194 -2.041 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.245 -2.068 -1.697 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.113 -1.593 -1.029 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 38 ATOM 38 N LIG 1 -1.958 1.274 -1.302 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 -1.722 2.268 -1.327 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -3.397 1.133 -1.520 0.00 0.00 +0.082 C BRANCH 40 41 ATOM 41 C LIG 1 -4.266 2.160 -0.791 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 -5.742 2.000 -1.168 0.00 0.00 +0.001 C BRANCH 42 44 ATOM 43 C LIG 1 -8.082 2.860 -0.802 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -6.615 3.016 -0.432 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 14