REMARK Name = BDB049151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.989 -1.602 -0.575 0.00 0.00 +0.157 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -4.208 -0.275 -0.911 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -3.344 -1.331 -1.216 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -4.013 -2.135 -2.218 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -5.242 -1.535 -2.488 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -6.159 -2.046 -3.419 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -5.807 -3.215 -4.096 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.595 -3.850 -3.853 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -6.901 -3.883 -5.248 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.696 -3.324 -2.916 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -5.337 -0.433 -1.682 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -6.131 0.193 -1.637 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -3.080 1.122 0.669 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -4.060 0.811 0.017 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -5.188 1.552 0.075 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -4.971 2.236 0.744 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -0.918 -1.828 -1.599 0.00 0.00 +0.173 A ATOM 18 N LIG 1 -0.211 -0.839 -2.232 0.00 0.00 -0.223 N ATOM 19 N LIG 1 0.628 -1.390 -3.132 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 0.473 -2.697 -3.003 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -0.473 -2.987 -2.056 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 -0.267 0.602 -2.077 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 0.701 1.095 -1.025 0.00 0.00 -0.026 A ATOM 24 C LIG 1 2.084 0.890 -1.161 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.980 1.333 -0.181 0.00 0.00 +0.046 A ATOM 26 C LIG 1 2.507 1.999 0.947 0.00 0.00 +0.121 A ATOM 27 C LIG 1 1.141 2.253 1.065 0.00 0.00 +0.046 A ATOM 28 C LIG 1 0.243 1.801 0.094 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 O LIG 1 3.273 2.481 1.971 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 4.566 1.891 2.169 0.00 0.00 +0.265 C BRANCH 30 31 ATOM 31 C LIG 1 5.702 2.649 1.510 0.00 0.00 +0.004 A ATOM 32 C LIG 1 7.014 2.140 1.505 0.00 0.00 +0.024 A ATOM 33 BR LIG 1 7.455 0.466 2.295 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 8.061 2.861 0.919 0.00 0.00 +0.015 A ATOM 35 C LIG 1 7.817 4.105 0.338 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.529 4.628 0.339 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.483 3.910 0.924 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 -2.188 -2.764 0.310 0.00 0.00 -0.299 NA ATOM 39 H LIG 1 -2.273 -3.584 -0.289 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -1.078 -2.987 1.240 0.00 0.00 +0.117 C BRANCH 40 41 ATOM 41 C LIG 1 -1.004 -1.945 2.333 0.00 0.00 -0.033 A ATOM 42 C LIG 1 0.156 -1.177 2.514 0.00 0.00 +0.006 A ATOM 43 C LIG 1 0.215 -0.210 3.522 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -0.884 -0.003 4.351 0.00 0.00 +0.041 A ATOM 45 CL LIG 1 -0.811 1.200 5.581 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 -2.040 -0.763 4.189 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -2.098 -1.732 3.185 0.00 0.00 +0.006 A ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 12