REMARK Name = BDB050965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.097 -1.247 0.555 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.187 -0.538 1.016 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.159 -0.423 0.048 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.101 -1.020 -0.773 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.332 -0.098 2.156 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.444 0.231 0.295 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 -4.026 0.818 -1.014 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -3.301 2.089 -1.518 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.102 2.747 -2.651 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.509 4.096 -3.067 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.998 4.191 -2.856 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.327 2.834 -2.999 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.854 1.823 -1.977 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.443 -0.709 1.018 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 C LIG 1 -4.756 -1.952 0.171 0.00 0.00 +0.338 C ATOM 16 O LIG 1 -3.979 -2.491 -0.608 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.016 -2.400 0.459 0.00 0.00 -0.460 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.457 -3.563 -0.267 0.00 0.00 +0.170 C ATOM 19 C LIG 1 -7.549 -4.224 0.566 0.00 0.00 +0.052 C ATOM 20 C LIG 1 -6.998 -3.138 -1.627 0.00 0.00 +0.052 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 O LIG 1 -5.617 0.026 1.373 0.00 0.00 -0.379 OA ATOM 22 H LIG 1 -6.261 -0.628 1.706 0.00 0.00 +0.211 HD ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 1.185 -0.857 1.442 0.00 0.00 -0.302 N ATOM 24 H LIG 1 0.978 -0.834 2.436 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.452 -0.604 0.977 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.754 -0.735 -0.210 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.449 -0.095 2.038 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 4.780 -0.053 1.425 0.00 0.00 -0.288 N ATOM 29 H LIG 1 4.731 0.244 0.459 0.00 0.00 +0.151 HD ATOM 30 C LIG 1 5.645 -1.103 1.592 0.00 0.00 +0.303 C ATOM 31 N LIG 1 6.810 -1.012 0.847 0.00 0.00 -0.281 N ATOM 32 C LIG 1 7.363 0.259 0.360 0.00 0.00 +0.137 C ATOM 33 C LIG 1 8.340 0.039 -0.798 0.00 0.00 +0.179 C ATOM 34 O LIG 1 9.364 -0.902 -0.444 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.777 -2.172 -0.120 0.00 0.00 +0.179 C ATOM 36 C LIG 1 7.817 -2.053 1.065 0.00 0.00 +0.137 C ATOM 37 O LIG 1 5.407 -2.038 2.351 0.00 0.00 -0.253 OA ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 3.036 1.274 2.608 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 2.859 2.376 1.586 0.00 0.00 -0.045 A ATOM 40 C LIG 1 1.585 2.686 1.089 0.00 0.00 +0.004 A ATOM 41 C LIG 1 1.424 3.692 0.135 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.531 4.398 -0.330 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.801 4.103 0.163 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.965 3.098 1.118 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -0.059 -2.768 0.422 0.00 0.00 +0.100 C BRANCH 45 47 ATOM 46 C LIG 1 -1.901 -3.657 2.325 0.00 0.00 +0.084 C ATOM 47 S LIG 1 -0.123 -3.698 2.005 0.00 0.00 -0.162 S ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 16