REMARK Name = BDB019320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.079 -1.122 -0.052 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 0.091 -2.203 -0.175 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -0.664 -2.256 -1.501 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.415 -3.479 -2.132 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -0.964 -3.828 -3.349 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -1.809 -2.900 -3.953 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.084 -1.667 -3.342 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -2.530 -3.271 -5.472 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.450 -4.249 -1.377 0.00 0.00 -0.283 N ATOM 10 H LIG 1 0.821 -5.152 -1.634 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.510 -1.339 -2.107 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.854 -3.589 -0.223 0.00 0.00 +0.243 C ATOM 13 O LIG 1 1.688 -4.032 0.551 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.875 -2.045 1.035 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -0.673 -0.599 1.528 0.00 0.00 +0.084 C ATOM 16 C LIG 1 -1.736 0.336 1.091 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.037 0.398 1.200 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -3.377 1.551 0.514 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -2.249 2.181 -0.026 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -2.311 3.346 -0.788 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -3.586 3.890 -0.991 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -4.737 3.294 -0.449 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -4.646 2.110 0.300 0.00 0.00 +0.043 A ATOM 24 N LIG 1 -1.240 1.378 0.376 0.00 0.00 -0.326 N ATOM 25 C LIG 1 0.182 1.308 0.139 0.00 0.00 +0.143 C ATOM 26 C LIG 1 0.589 -0.041 0.796 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -0.726 -3.071 2.153 0.00 0.00 -0.004 A ATOM 28 C LIG 1 0.322 -3.029 3.087 0.00 0.00 +0.145 A ATOM 29 F LIG 1 1.225 -2.038 3.021 0.00 0.00 -0.204 F ATOM 30 C LIG 1 0.440 -4.000 4.082 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 1.724 -3.929 5.229 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -0.489 -5.036 4.161 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.535 -5.097 3.241 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.653 -4.124 2.244 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 22 35 ATOM 35 C LIG 1 -6.050 3.942 -0.716 0.00 0.00 +0.267 C ATOM 36 N LIG 1 -7.075 3.661 0.162 0.00 0.00 -0.193 N ATOM 37 H LIG 1 -6.898 3.344 1.110 0.00 0.00 +0.183 HD ATOM 38 O LIG 1 -6.195 4.727 -1.650 0.00 0.00 -0.268 OA BRANCH 36 39 ATOM 39 O LIG 1 -8.232 4.462 -0.009 0.00 0.00 -0.295 OA ATOM 40 H LIG 1 -7.999 4.997 -0.800 0.00 0.00 +0.241 HD ENDBRANCH 36 39 ENDBRANCH 22 35 BRANCH 1 41 ATOM 41 C LIG 1 1.964 -0.843 -1.169 0.00 0.00 +0.121 C BRANCH 41 44 ATOM 42 C LIG 1 4.591 1.934 -0.981 0.00 0.00 +0.121 A ATOM 43 C LIG 1 3.467 1.191 -1.354 0.00 0.00 +0.050 A ATOM 44 C LIG 1 3.187 -0.050 -0.763 0.00 0.00 -0.030 A ATOM 45 C LIG 1 4.067 -0.548 0.207 0.00 0.00 +0.005 A ATOM 46 C LIG 1 5.187 0.189 0.586 0.00 0.00 +0.004 A ATOM 47 C LIG 1 5.447 1.429 -0.003 0.00 0.00 +0.045 A BRANCH 42 48 ATOM 48 O LIG 1 4.718 3.129 -1.633 0.00 0.00 -0.492 OA BRANCH 48 50 ATOM 49 C LIG 1 5.768 4.852 -0.290 0.00 0.00 +0.048 C ATOM 50 C LIG 1 5.914 3.886 -1.453 0.00 0.00 +0.225 C ENDBRANCH 48 50 ENDBRANCH 42 48 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 7