REMARK Name = BDB043957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.078 1.113 -1.005 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.959 0.755 0.085 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.278 0.778 -0.321 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.517 1.294 -1.159 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.658 0.516 1.256 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.380 0.449 0.598 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.803 1.720 1.409 0.00 0.00 +0.165 C BRANCH 7 8 ATOM 8 O LIG 1 -2.649 2.327 2.014 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -1.964 1.633 2.128 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.868 1.444 2.499 0.00 0.00 +0.169 C BRANCH 10 11 ATOM 11 O LIG 1 -6.130 1.155 1.883 0.00 0.00 -0.387 OA ATOM 12 H LIG 1 -6.734 0.860 2.589 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -5.058 2.640 3.454 0.00 0.00 +0.215 C BRANCH 13 14 ATOM 14 N LIG 1 -4.186 2.499 4.630 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 -3.352 3.411 4.795 0.00 0.00 -0.167 NA ATOM 16 N LIG 1 -2.601 4.252 4.965 0.00 0.00 +0.068 NA ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -4.527 -0.207 -0.193 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.105 -1.365 -1.130 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -3.420 -2.515 -0.373 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -3.072 -3.678 -1.300 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.292 -4.178 -2.065 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.978 -3.046 -2.822 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.335 -1.887 -1.893 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 2.123 -0.096 -0.187 0.00 0.00 +0.234 C ATOM 25 N LIG 1 1.421 1.064 -0.418 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.694 1.879 0.120 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.781 -1.198 -0.623 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 3.421 0.082 0.630 0.00 0.00 +0.163 C BRANCH 28 30 ATOM 29 C LIG 1 4.677 -1.420 2.149 0.00 0.00 +0.216 C ATOM 30 N LIG 1 3.824 -1.251 1.084 0.00 0.00 -0.303 N ATOM 31 H LIG 1 3.264 -2.033 0.753 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 5.228 -0.476 2.704 0.00 0.00 -0.276 OA BRANCH 29 34 ATOM 33 C LIG 1 5.646 -2.977 3.872 0.00 0.00 +0.017 C ATOM 34 C LIG 1 4.875 -2.877 2.558 0.00 0.00 +0.069 C ATOM 35 C LIG 1 5.598 -3.650 1.457 0.00 0.00 +0.017 C ENDBRANCH 29 34 ENDBRANCH 28 30 BRANCH 28 36 ATOM 36 C LIG 1 4.520 0.742 -0.222 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 4.368 2.240 -0.339 0.00 0.00 -0.045 A ATOM 38 C LIG 1 4.582 3.059 0.779 0.00 0.00 +0.004 A ATOM 39 C LIG 1 4.417 4.441 0.685 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.041 5.018 -0.526 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.835 4.215 -1.645 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.001 2.832 -1.555 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 1 43 ATOM 43 C LIG 1 -0.131 0.274 -2.281 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 0.913 0.505 -3.319 0.00 0.00 +0.038 A ATOM 45 N LIG 1 1.964 -0.360 -3.504 0.00 0.00 -0.348 N ATOM 46 H LIG 1 2.146 -1.194 -2.958 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 2.737 0.140 -4.510 0.00 0.00 +0.196 A ATOM 48 N LIG 1 2.248 1.266 -4.976 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 1.109 1.498 -4.250 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18