REMARK Name = BDB038115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.198 0.663 2.788 0.00 0.00 +0.147 A ATOM 2 C LIG 1 0.788 0.891 3.736 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 0.894 0.018 5.210 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 1.715 1.852 3.426 0.00 0.00 +0.137 A ATOM 5 N LIG 1 1.709 2.547 2.274 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.745 2.265 1.383 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.208 1.349 1.627 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.742 2.930 0.166 0.00 0.00 -0.299 N ATOM 9 C LIG 1 1.932 3.686 -0.219 0.00 0.00 +0.114 C ATOM 10 C LIG 1 2.917 2.833 -1.037 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.187 2.106 -2.186 0.00 0.00 +0.010 C ATOM 12 C LIG 1 0.924 1.377 -1.717 0.00 0.00 +0.019 C ATOM 13 C LIG 1 0.006 2.323 -0.939 0.00 0.00 +0.108 C BRANCH 10 14 ATOM 14 C LIG 1 3.716 1.867 -0.146 0.00 0.00 +0.234 C BRANCH 14 15 ATOM 15 O LIG 1 4.774 1.254 -0.894 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 6.038 1.728 -0.730 0.00 0.00 +0.133 A ATOM 17 C LIG 1 7.093 0.876 -1.010 0.00 0.00 +0.091 A ATOM 18 C LIG 1 7.125 -0.535 -1.413 0.00 0.00 +0.258 C ATOM 19 N LIG 1 8.447 -0.868 -1.587 0.00 0.00 -0.222 N ATOM 20 C LIG 1 9.271 0.167 -1.249 0.00 0.00 +0.255 C ATOM 21 O LIG 1 10.489 0.207 -1.213 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 6.160 -1.266 -1.544 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 8.409 1.292 -0.900 0.00 0.00 +0.053 A ATOM 24 C LIG 1 8.756 2.570 -0.507 0.00 0.00 +0.014 A ATOM 25 C LIG 1 7.712 3.450 -0.228 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.367 3.037 -0.345 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 8.880 -2.232 -1.846 0.00 0.00 +0.171 C ATOM 28 C LIG 1 9.243 -2.918 -0.522 0.00 0.00 +0.240 C ATOM 29 O LIG 1 8.877 -2.523 0.586 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 9.970 -4.082 -0.642 0.00 0.00 -0.255 N ATOM 31 H LIG 1 10.191 -4.551 0.226 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 10.611 -4.557 -1.760 0.00 0.00 +0.219 C ATOM 33 O LIG 1 11.327 -5.552 -1.702 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 10.343 -3.829 -3.059 0.00 0.00 +0.098 C ATOM 35 C LIG 1 10.051 -2.354 -2.818 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -1.217 -0.276 3.072 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -0.948 -0.930 3.799 0.00 0.00 +0.154 HD BRANCH 36 45 ATOM 38 C LIG 1 -6.031 0.618 -0.648 0.00 0.00 +0.186 A ATOM 39 C LIG 1 -6.773 -0.649 -0.300 0.00 0.00 +0.294 A ATOM 40 O LIG 1 -7.920 -0.781 -0.735 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 -6.137 -1.602 0.509 0.00 0.00 -0.302 N ATOM 42 C LIG 1 -4.894 -1.293 1.165 0.00 0.00 +0.053 A ATOM 43 C LIG 1 -4.258 -0.075 0.881 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -3.041 0.269 1.502 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -2.425 -0.574 2.426 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -3.070 -1.777 2.719 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -4.280 -2.133 2.103 0.00 0.00 +0.028 A ATOM 48 C LIG 1 -4.851 0.868 -0.064 0.00 0.00 +0.061 A BRANCH 41 49 ATOM 49 C LIG 1 -6.859 -2.861 0.794 0.00 0.00 +0.091 C ATOM 50 C LIG 1 -7.284 -3.642 -0.467 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -7.827 -5.029 -0.101 0.00 0.00 +0.002 C ATOM 52 C LIG 1 -8.558 -5.066 1.244 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -9.140 -3.709 1.612 0.00 0.00 +0.002 C ATOM 54 C LIG 1 -8.046 -2.644 1.756 0.00 0.00 +0.025 C ENDBRANCH 41 49 BRANCH 38 55 ATOM 55 O LIG 1 -6.680 1.445 -1.550 0.00 0.00 -0.477 OA BRANCH 55 56 ATOM 56 C LIG 1 -6.201 2.764 -1.769 0.00 0.00 +0.324 C BRANCH 56 60 ATOM 57 C LIG 1 -8.235 4.271 1.078 0.00 0.00 +0.128 C ATOM 58 N LIG 1 -7.704 3.434 0.034 0.00 0.00 -0.316 N ATOM 59 H LIG 1 -8.224 2.611 -0.260 0.00 0.00 +0.148 HD ATOM 60 C LIG 1 -6.543 3.743 -0.643 0.00 0.00 +0.250 C ATOM 61 O LIG 1 -5.859 4.739 -0.410 0.00 0.00 -0.272 OA ENDBRANCH 56 60 ENDBRANCH 55 56 ENDBRANCH 38 55 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 11