REMARK Name = BDB058365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.318 0.384 -0.026 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.282 -0.431 0.586 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.831 0.917 -0.553 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.828 1.959 -1.210 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.105 0.093 -0.305 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.242 0.968 -0.577 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -3.135 1.636 -1.328 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.343 1.019 0.236 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -4.448 0.347 1.257 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.383 1.929 -0.190 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -6.571 2.020 0.504 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -6.776 1.468 1.327 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -7.415 2.935 -0.076 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -6.750 3.456 -1.184 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.396 4.428 -1.971 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -8.685 4.837 -1.613 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -9.331 4.302 -0.501 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -9.487 6.026 -2.568 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -8.705 3.335 0.293 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.478 2.819 -1.246 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -2.091 -1.139 -1.225 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.253 -2.076 -1.002 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -4.393 -2.004 -1.818 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -5.495 -2.848 -1.606 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -5.453 -3.789 -0.553 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -6.555 -4.633 -0.340 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -7.686 -4.548 -1.154 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -7.729 -3.619 -2.189 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.311 -3.858 0.259 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.641 -2.774 -2.414 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.223 -3.009 0.039 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 1.625 1.017 -0.167 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 4.005 0.384 -0.089 0.00 0.00 -0.302 N ATOM 34 H LIG 1 4.219 1.359 -0.281 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 2.713 -0.057 0.048 0.00 0.00 +0.234 C ATOM 36 O LIG 1 2.442 -1.234 0.284 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 5.162 -0.454 0.227 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 6.312 0.513 0.602 0.00 0.00 +0.238 C ATOM 39 N LIG 1 7.405 -0.125 1.157 0.00 0.00 -0.284 N ATOM 40 H LIG 1 7.330 -1.138 1.280 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 6.197 1.722 0.393 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 8.615 0.454 1.591 0.00 0.00 +0.036 A ATOM 43 C LIG 1 8.905 1.815 1.508 0.00 0.00 +0.061 A ATOM 44 C LIG 1 10.133 2.289 1.964 0.00 0.00 +0.125 A ATOM 45 F LIG 1 10.405 3.599 1.881 0.00 0.00 -0.205 F ATOM 46 C LIG 1 11.085 1.432 2.503 0.00 0.00 +0.038 A ATOM 47 C LIG 1 10.805 0.072 2.589 0.00 0.00 +0.005 A ATOM 48 C LIG 1 9.575 -0.413 2.134 0.00 0.00 +0.023 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 5.546 -1.351 -0.965 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C LIG 1 5.224 -2.831 -0.735 0.00 0.00 +0.123 C BRANCH 50 52 ATOM 51 O LIG 1 6.881 -2.838 1.050 0.00 0.00 -0.251 OA ATOM 52 C LIG 1 6.088 -3.436 0.338 0.00 0.00 +0.305 C BRANCH 52 53 ATOM 53 O LIG 1 5.901 -4.762 0.458 0.00 0.00 -0.481 OA ATOM 54 H LIG 1 6.481 -5.050 1.193 0.00 0.00 +0.295 HD ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 55 ATOM 55 C LIG 1 1.786 2.239 0.743 0.00 0.00 +0.152 C BRANCH 55 56 ATOM 56 C LIG 1 1.802 1.883 2.208 0.00 0.00 +0.307 C ATOM 57 O LIG 1 1.643 0.763 2.666 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 2.010 2.960 3.000 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 2.104 3.806 2.521 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 17