REMARK Name = BDB044909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.785 -0.089 1.504 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.613 -0.321 0.937 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.698 -0.757 1.848 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.439 0.339 0.662 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.372 1.222 -0.198 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.883 -0.021 0.243 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.807 -1.251 0.357 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.202 -2.576 -0.172 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.094 -3.756 0.265 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.757 -5.022 -0.509 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.002 -4.855 -2.009 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.974 -3.398 -2.471 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.954 -2.570 -1.696 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.475 1.330 0.777 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.790 2.429 0.149 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.866 2.147 -0.030 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.003 1.535 0.597 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.697 0.625 1.445 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.587 0.508 1.071 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.419 2.981 0.950 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.588 2.897 -0.417 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.919 3.347 0.878 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.712 2.883 2.100 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.966 0.579 0.948 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.887 1.584 0.850 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.735 -0.060 0.001 0.00 0.00 +0.219 C ATOM 27 O LIG 1 2.546 -1.216 -0.363 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.821 0.818 -0.603 0.00 0.00 +0.100 C BRANCH 28 29 ATOM 29 C LIG 1 5.012 -0.061 -0.994 0.00 0.00 +0.179 C BRANCH 29 30 ATOM 30 S LIG 1 5.945 -0.563 0.450 0.00 0.00 -0.025 S ATOM 31 O LIG 1 5.052 -1.236 1.373 0.00 0.00 -0.174 OA ATOM 32 O LIG 1 6.672 0.611 0.903 0.00 0.00 -0.174 OA BRANCH 30 33 ATOM 33 C LIG 1 7.091 -1.723 -0.244 0.00 0.00 +0.158 C ATOM 34 C LIG 1 6.498 -3.077 -0.679 0.00 0.00 +0.111 C ATOM 35 N LIG 1 7.741 -3.709 -0.161 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 7.427 -4.934 0.569 0.00 0.00 +0.105 C ATOM 37 C LIG 1 7.876 -2.561 0.780 0.00 0.00 +0.111 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.200 1.546 -1.808 0.00 0.00 +0.049 C BRANCH 38 39 ATOM 39 C LIG 1 4.149 2.480 -2.518 0.00 0.00 -0.047 A ATOM 40 C LIG 1 4.727 3.568 -1.849 0.00 0.00 +0.003 A ATOM 41 C LIG 1 5.616 4.415 -2.512 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.932 4.188 -3.850 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.351 3.121 -4.529 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.462 2.271 -3.868 0.00 0.00 +0.003 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.632 0.194 3.003 0.00 0.00 +0.087 C BRANCH 45 46 ATOM 46 C LIG 1 0.010 1.516 3.322 0.00 0.00 +0.051 A ATOM 47 N LIG 1 -1.304 1.516 3.768 0.00 0.00 -0.252 NA ATOM 48 C LIG 1 -1.710 2.754 3.949 0.00 0.00 +0.156 A ATOM 49 S LIG 1 -0.563 3.982 3.607 0.00 0.00 -0.084 S ATOM 50 C LIG 1 0.583 2.772 3.203 0.00 0.00 +0.070 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19