REMARK Name = BDB055551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.804 1.617 1.954 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.199 0.821 1.254 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.061 0.645 1.757 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.151 0.533 -0.097 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.821 0.792 -0.802 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.374 -0.290 -0.573 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 N LIG 1 -2.611 0.325 -0.077 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.285 -0.291 0.373 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.050 1.562 -0.485 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -2.470 2.215 -1.355 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.369 2.081 0.138 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.464 2.042 -0.817 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.766 2.903 -1.252 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -5.873 0.913 -1.455 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.439 -0.208 -1.244 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.801 1.252 -2.377 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.388 0.249 -3.248 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -6.334 -0.383 -4.166 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.389 1.026 -4.120 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.159 -0.803 -2.444 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -4.686 1.707 1.604 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.220 0.333 1.939 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.548 -0.011 1.636 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.039 -1.289 1.916 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.217 -2.229 2.539 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.909 -1.889 2.887 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.417 -0.612 2.597 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -1.328 -0.566 -2.083 0.00 0.00 +0.054 C BRANCH 28 29 ATOM 29 C LIG 1 -2.534 -1.307 -2.646 0.00 0.00 +0.168 C BRANCH 29 30 ATOM 30 S LIG 1 -2.682 -3.021 -2.134 0.00 0.00 -0.034 S ATOM 31 O LIG 1 -2.642 -3.839 -3.332 0.00 0.00 -0.175 OA ATOM 32 O LIG 1 -1.758 -3.286 -1.046 0.00 0.00 -0.175 OA ATOM 33 C LIG 1 -4.327 -3.129 -1.460 0.00 0.00 +0.194 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 0.924 1.115 3.415 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 -0.394 0.922 3.966 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -0.278 0.805 4.926 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 1.668 -0.224 3.502 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 3.811 -1.262 3.090 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.229 -2.048 2.817 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.148 -0.061 3.234 0.00 0.00 +0.216 C ATOM 41 O LIG 1 3.704 1.032 3.180 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.135 -1.274 2.467 0.00 0.00 +0.156 C ATOM 43 C LIG 1 5.989 -2.403 3.023 0.00 0.00 +0.038 C BRANCH 42 46 ATOM 44 N LIG 1 5.796 -0.893 0.127 0.00 0.00 -0.308 N ATOM 45 H LIG 1 6.706 -0.630 0.509 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 4.892 -1.505 0.965 0.00 0.00 +0.233 C ATOM 47 O LIG 1 3.974 -2.216 0.558 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 5.699 -1.021 -1.319 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 6.273 -2.393 -1.800 0.00 0.00 +0.145 C BRANCH 49 50 ATOM 50 O LIG 1 5.695 -2.717 -3.076 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 4.734 -2.808 -2.934 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 7.790 -2.477 -1.964 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 8.538 -2.382 -0.659 0.00 0.00 +0.309 C ATOM 54 O LIG 1 8.430 -1.459 0.139 0.00 0.00 -0.251 OA BRANCH 53 56 ATOM 55 C LIG 1 10.197 -3.392 0.659 0.00 0.00 +0.280 C ATOM 56 O LIG 1 9.381 -3.442 -0.511 0.00 0.00 -0.468 OA ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 57 ATOM 57 C LIG 1 6.325 0.191 -2.047 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 5.646 1.567 -1.852 0.00 0.00 -0.015 C ATOM 59 C LIG 1 4.177 1.575 -2.277 0.00 0.00 +0.007 C ATOM 60 C LIG 1 5.792 2.132 -0.439 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 48 57 ENDBRANCH 44 48 ENDBRANCH 42 46 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 61 ATOM 61 C LIG 1 0.487 3.124 1.804 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -0.809 3.643 2.469 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -0.542 4.213 3.866 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -1.446 4.739 1.601 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 28