REMARK Name = BDB065196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.446 4.330 -0.807 0.00 0.00 -0.297 N ATOM 2 H LIG 1 -1.428 5.343 -0.923 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.249 2.705 2.470 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.330 3.868 3.237 0.00 0.00 +0.068 A ATOM 5 CL LIG 1 -2.696 3.869 4.925 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 -2.135 5.085 2.597 0.00 0.00 +0.133 A ATOM 7 N LIG 1 -1.857 5.224 1.279 0.00 0.00 -0.239 NA ATOM 8 C LIG 1 -1.763 4.106 0.534 0.00 0.00 +0.124 A ATOM 9 C LIG 1 -1.972 2.852 1.099 0.00 0.00 +0.055 A BRANCH 3 12 ATOM 10 C LIG 1 -3.705 -0.604 2.825 0.00 0.00 +0.119 A ATOM 11 N LIG 1 -3.451 0.649 2.409 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -2.452 1.352 3.002 0.00 0.00 +0.075 A ATOM 13 C LIG 1 -1.647 0.804 3.994 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.885 -0.504 4.390 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.922 -1.215 3.797 0.00 0.00 +0.043 A BRANCH 10 16 ATOM 16 N LIG 1 -4.744 -1.354 2.245 0.00 0.00 -0.328 N ATOM 17 H LIG 1 -5.270 -1.784 3.003 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -5.642 -0.639 1.323 0.00 0.00 +0.124 C BRANCH 18 19 ATOM 19 C LIG 1 -5.401 -0.991 -0.171 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -4.013 -0.543 -0.685 0.00 0.00 +0.051 C ATOM 21 C LIG 1 -3.032 -1.704 -0.696 0.00 0.00 +0.161 C ATOM 22 O LIG 1 -3.448 -2.744 -1.586 0.00 0.00 -0.380 OA ATOM 23 C LIG 1 -4.859 -2.951 -1.673 0.00 0.00 +0.161 C ATOM 24 C LIG 1 -5.601 -2.510 -0.415 0.00 0.00 +0.051 C BRANCH 19 26 ATOM 25 N LIG 1 -7.264 0.312 -1.528 0.00 0.00 -0.196 NA ATOM 26 C LIG 1 -6.438 -0.252 -0.940 0.00 0.00 +0.071 C ENDBRANCH 19 26 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 3 12 ENDBRANCH 1 8 BRANCH 1 27 ATOM 27 C LIG 1 -0.996 3.560 -1.822 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -0.692 2.224 -1.863 0.00 0.00 +0.132 A ATOM 29 N LIG 1 -0.210 1.975 -3.125 0.00 0.00 -0.265 N ATOM 30 N LIG 1 -0.208 3.066 -3.920 0.00 0.00 -0.177 NA ATOM 31 C LIG 1 -0.684 4.027 -3.122 0.00 0.00 +0.157 A BRANCH 29 32 ATOM 32 C LIG 1 0.256 0.694 -3.650 0.00 0.00 +0.178 C BRANCH 32 33 ATOM 33 C LIG 1 1.338 0.087 -2.784 0.00 0.00 -0.026 A ATOM 34 C LIG 1 1.120 -1.131 -2.123 0.00 0.00 +0.006 A ATOM 35 C LIG 1 2.104 -1.667 -1.288 0.00 0.00 +0.013 A ATOM 36 C LIG 1 3.327 -1.006 -1.109 0.00 0.00 +0.037 A ATOM 37 C LIG 1 3.553 0.207 -1.774 0.00 0.00 +0.013 A ATOM 38 C LIG 1 2.567 0.746 -2.610 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 4.327 -1.613 -0.178 0.00 0.00 +0.248 C ATOM 40 N LIG 1 5.646 -1.327 -0.455 0.00 0.00 -0.280 N ATOM 41 H LIG 1 5.883 -0.789 -1.281 0.00 0.00 +0.155 HD ATOM 42 O LIG 1 3.912 -2.322 0.733 0.00 0.00 -0.270 OA BRANCH 40 43 ATOM 43 C LIG 1 6.792 -1.719 0.269 0.00 0.00 +0.055 A ATOM 44 C LIG 1 8.031 -1.301 -0.266 0.00 0.00 +0.046 A ATOM 45 C LIG 1 9.219 -1.692 0.357 0.00 0.00 +0.024 A ATOM 46 C LIG 1 9.179 -2.426 1.542 0.00 0.00 +0.002 A ATOM 47 C LIG 1 7.953 -2.799 2.093 0.00 0.00 +0.002 A ATOM 48 C LIG 1 6.761 -2.449 1.457 0.00 0.00 +0.025 A BRANCH 44 49 ATOM 49 N LIG 1 8.073 -0.694 -1.554 0.00 0.00 -0.357 N ATOM 50 H LIG 1 8.940 -0.171 -1.669 0.00 0.00 +0.142 HD ATOM 51 H LIG 1 8.044 -1.430 -2.261 0.00 0.00 +0.142 HD ENDBRANCH 44 49 ENDBRANCH 40 43 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 27 TORSDOF 12