REMARK Name = BDB050668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.602 1.270 0.391 0.00 0.00 +0.173 C ATOM 2 C LIG 1 -1.101 1.278 0.027 0.00 0.00 +0.238 C ATOM 3 O LIG 1 -0.665 2.086 -0.803 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.263 0.397 0.670 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.634 -0.688 1.578 0.00 0.00 +0.078 C ATOM 6 C LIG 1 0.659 -0.981 2.371 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.603 0.173 2.041 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.104 -1.964 0.864 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -2.073 -1.788 -0.303 0.00 0.00 +0.086 C ATOM 10 N LIG 1 -3.334 -1.147 0.110 0.00 0.00 -0.296 NA ATOM 11 C LIG 1 1.177 0.603 0.642 0.00 0.00 +0.162 C ATOM 12 C LIG 1 -3.416 0.237 -0.406 0.00 0.00 +0.116 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.118 3.598 1.064 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.074 2.634 0.076 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.794 2.954 -0.844 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -3.039 3.323 2.262 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -3.376 5.045 0.562 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -2.304 5.508 -0.420 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -4.436 6.946 1.646 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -3.369 5.961 1.726 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -3.499 5.389 2.569 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 11 22 ATOM 22 C LIG 1 1.872 -0.212 -0.469 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.216 0.069 -0.601 0.00 0.00 -0.303 N ATOM 24 H LIG 1 3.627 0.833 -0.084 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.296 -1.048 -1.161 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.047 -0.588 -1.595 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 5.025 0.436 -2.163 0.00 0.00 -0.023 A ATOM 28 C LIG 1 6.267 0.706 -1.564 0.00 0.00 +0.006 A ATOM 29 C LIG 1 7.117 1.679 -2.094 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.734 2.406 -3.219 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.500 2.163 -3.816 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.649 1.188 -3.290 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.712 -1.858 -1.067 0.00 0.00 -0.023 A ATOM 34 C LIG 1 5.159 -2.826 -1.986 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.789 -3.993 -1.549 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.987 -4.211 -0.188 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.556 -3.263 0.737 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.926 -2.094 0.302 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 11 22 BRANCH 10 39 ATOM 39 C LIG 1 -4.501 -1.926 -0.356 0.00 0.00 +0.119 C BRANCH 39 40 ATOM 40 C LIG 1 -4.674 -3.235 0.389 0.00 0.00 -0.033 A ATOM 41 C LIG 1 -4.800 -3.247 1.786 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -4.975 -4.449 2.474 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.030 -5.651 1.772 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.912 -5.653 0.383 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.738 -4.451 -0.306 0.00 0.00 +0.005 A ENDBRANCH 39 40 ENDBRANCH 10 39 TORSDOF 9