REMARK Name = BDB036364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.504 -1.669 -0.869 0.00 0.00 -0.039 A ATOM 2 C LIG 1 2.054 -2.597 0.031 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.238 -3.399 0.864 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.150 -3.249 0.784 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -0.938 -4.344 1.873 0.00 0.00 -0.096 S ATOM 6 C LIG 1 0.533 -4.976 2.446 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.752 -2.311 -0.094 0.00 0.00 -0.019 A ATOM 8 C LIG 1 1.613 -4.393 1.831 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.114 -1.560 -0.925 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.450 -0.845 -1.748 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 1.600 1.244 0.418 0.00 0.00 +0.046 C ATOM 12 C LIG 1 3.031 0.999 0.030 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.060 1.718 0.687 0.00 0.00 +0.116 A ATOM 14 N LIG 1 3.978 2.682 1.664 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 5.207 3.072 1.973 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 6.055 2.369 1.204 0.00 0.00 -0.247 N ATOM 17 C LIG 1 7.469 2.592 1.333 0.00 0.00 +0.175 C ATOM 18 C LIG 1 5.397 1.497 0.379 0.00 0.00 +0.089 A ATOM 19 C LIG 1 5.814 0.569 -0.570 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.806 -0.154 -1.213 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.429 0.031 -0.938 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 1.788 -0.048 -2.890 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 2.789 0.391 -3.923 0.00 0.00 +0.306 C ATOM 24 O LIG 1 3.765 -0.231 -4.311 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.475 1.579 -4.473 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 3.189 1.745 -5.123 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.258 -2.134 -0.222 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.688 -0.745 -0.414 0.00 0.00 -0.286 NA ATOM 29 C LIG 1 -2.413 0.178 0.715 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -2.595 -0.383 2.138 0.00 0.00 +0.031 C ATOM 31 C LIG 1 -3.128 1.520 0.594 0.00 0.00 +0.103 A ATOM 32 C LIG 1 -4.519 1.600 0.671 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -5.125 2.851 0.612 0.00 0.00 +0.053 A ATOM 34 C LIG 1 -4.336 3.984 0.442 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -2.966 3.812 0.348 0.00 0.00 +0.213 A ATOM 36 O LIG 1 -5.332 0.519 0.863 0.00 0.00 -0.483 OA ATOM 37 C LIG 1 -5.178 -0.616 -0.036 0.00 0.00 +0.124 C ATOM 38 C LIG 1 -6.506 -1.178 -0.503 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -5.700 -1.925 0.516 0.00 0.00 +0.053 C ATOM 40 N LIG 1 -2.348 2.622 0.421 0.00 0.00 -0.213 NA ATOM 41 C LIG 1 -4.021 -0.627 -1.010 0.00 0.00 +0.133 C BRANCH 35 42 ATOM 42 O LIG 1 -2.132 4.876 0.176 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 -2.666 5.682 0.175 0.00 0.00 +0.294 HD ENDBRANCH 35 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 8