REMARK Name = BDB043147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.141 -0.686 0.693 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.528 -0.066 0.429 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.547 -0.958 0.204 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.411 -1.920 0.516 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.700 1.156 0.405 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.930 -0.547 -0.034 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -4.590 -1.521 -1.033 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.879 -1.642 -2.405 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.631 -2.644 -3.313 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.424 -1.993 -4.450 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.052 -0.671 -4.030 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.010 0.340 -3.548 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.688 -0.303 -3.130 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.742 -0.490 1.286 0.00 0.00 +0.172 C BRANCH 14 15 ATOM 15 O LIG 1 -4.702 -1.770 1.938 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.127 -1.642 2.807 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.234 0.589 2.253 0.00 0.00 +0.262 C BRANCH 17 18 ATOM 18 O LIG 1 -5.153 0.643 3.356 0.00 0.00 -0.489 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.873 1.546 4.344 0.00 0.00 +0.123 A ATOM 20 C LIG 1 -5.781 1.560 5.399 0.00 0.00 +0.065 A ATOM 21 C LIG 1 -5.570 2.444 6.443 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -4.529 3.300 6.498 0.00 0.00 -0.263 NA ATOM 23 C LIG 1 -3.665 3.268 5.462 0.00 0.00 +0.114 A ATOM 24 C LIG 1 -3.791 2.419 4.373 0.00 0.00 +0.065 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 0.799 0.439 0.653 0.00 0.00 -0.300 N ATOM 26 H LIG 1 0.380 1.362 0.589 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.122 0.254 0.319 0.00 0.00 +0.255 C ATOM 28 O LIG 1 2.620 -0.867 0.238 0.00 0.00 -0.272 OA BRANCH 27 29 ATOM 29 C LIG 1 2.916 1.555 0.082 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 O LIG 1 4.305 1.289 -0.156 0.00 0.00 -0.437 OA BRANCH 30 31 ATOM 31 C LIG 1 5.017 0.956 0.955 0.00 0.00 +0.404 C ATOM 32 N LIG 1 6.313 0.576 0.656 0.00 0.00 -0.267 N ATOM 33 C LIG 1 7.227 0.259 1.747 0.00 0.00 +0.112 C ATOM 34 C LIG 1 8.674 0.495 1.335 0.00 0.00 +0.037 C ATOM 35 C LIG 1 9.058 -0.390 0.140 0.00 0.00 +0.054 C ATOM 36 C LIG 1 7.875 -0.672 -0.799 0.00 0.00 +0.037 C ATOM 37 C LIG 1 6.791 0.396 -0.714 0.00 0.00 +0.112 C ATOM 38 O LIG 1 4.568 1.020 2.094 0.00 0.00 -0.226 OA BRANCH 35 39 ATOM 39 N LIG 1 10.179 0.208 -0.591 0.00 0.00 -0.327 NA ATOM 40 H LIG 1 10.959 0.368 0.047 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 9.916 1.127 -0.948 0.00 0.00 +0.118 HD ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 2.357 2.380 -1.092 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 2.062 1.601 -2.355 0.00 0.00 -0.043 A ATOM 44 C LIG 1 3.103 1.096 -3.144 0.00 0.00 +0.004 A ATOM 45 C LIG 1 2.825 0.364 -4.299 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.504 0.132 -4.679 0.00 0.00 +0.000 A ATOM 47 C LIG 1 0.460 0.634 -3.905 0.00 0.00 +0.000 A ATOM 48 C LIG 1 0.736 1.366 -2.750 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 -0.068 -1.418 2.038 0.00 0.00 +0.100 C BRANCH 49 51 ATOM 50 C LIG 1 -0.479 -3.596 3.678 0.00 0.00 +0.084 C ATOM 51 S LIG 1 -0.906 -3.046 2.009 0.00 0.00 -0.162 S ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 18