REMARK Name = BDB018018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.711 0.150 -0.160 0.00 0.00 -0.269 N ATOM 2 C LIG 1 1.604 -0.572 0.302 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.594 -1.177 1.375 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.399 -0.638 -0.638 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.919 -0.809 0.139 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.969 -0.130 -0.763 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.310 0.110 -0.094 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.333 -0.456 -0.859 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.663 -0.402 -0.494 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.966 0.232 0.709 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.956 0.776 1.517 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.606 0.329 1.225 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.812 -1.101 -1.967 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.340 -1.620 -2.652 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.615 0.710 1.121 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.248 1.030 -1.374 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.426 -1.036 -1.985 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.717 -1.582 -2.820 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.160 0.595 -1.528 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.285 1.627 -1.452 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.608 0.882 -1.417 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.252 -2.217 0.615 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.771 -2.397 1.909 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.953 -1.325 2.697 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.106 -3.664 2.390 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -2.752 -3.858 3.974 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.926 -4.784 1.584 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.411 -4.630 0.298 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.077 -3.359 -0.182 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.508 -0.231 1.780 0.00 0.00 +0.061 A ATOM 31 C LIG 1 6.066 1.038 1.402 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.807 1.182 0.791 0.00 0.00 +0.148 A ATOM 33 C LIG 1 3.970 0.082 0.526 0.00 0.00 +0.067 A ATOM 34 C LIG 1 4.435 -1.179 0.941 0.00 0.00 +0.026 A ATOM 35 C LIG 1 5.685 -1.338 1.555 0.00 0.00 +0.017 A BRANCH 32 36 ATOM 36 N LIG 1 4.363 2.544 0.568 0.00 0.00 +0.058 N ATOM 37 O LIG 1 3.291 2.892 1.079 0.00 0.00 -0.126 OA ATOM 38 O LIG 1 5.096 3.264 -0.124 0.00 0.00 -0.126 OA ENDBRANCH 32 36 BRANCH 30 40 ATOM 39 O LIG 1 8.585 0.574 2.677 0.00 0.00 -0.245 OA ATOM 40 C LIG 1 7.835 -0.351 2.428 0.00 0.00 +0.337 C BRANCH 40 41 ATOM 41 O LIG 1 8.158 -1.621 2.725 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 9.042 -1.553 3.146 0.00 0.00 +0.295 HD ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 1 33 BRANCH 16 43 ATOM 43 C LIG 1 -1.469 2.357 -0.818 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -2.787 2.939 -1.264 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -3.307 2.764 -2.675 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -2.817 4.107 -2.226 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 16 43 TORSDOF 7