REMARK Name = BDB008118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.156 -0.770 1.307 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.808 0.085 0.281 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.336 0.949 0.211 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.338 -1.544 1.807 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.587 -0.603 1.878 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.792 -1.638 2.909 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -2.147 -1.562 3.684 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.070 -2.950 2.568 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -3.330 -3.296 1.421 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.015 -3.873 3.686 0.00 0.00 +0.105 A ATOM 11 C LIG 1 -2.805 -5.250 3.665 0.00 0.00 -0.021 A ATOM 12 C LIG 1 -2.559 -6.091 2.462 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -2.859 -5.708 5.011 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.117 -4.622 5.812 0.00 0.00 +0.083 A ATOM 15 N LIG 1 -3.219 -3.523 5.004 0.00 0.00 -0.357 N ATOM 16 H LIG 1 -3.449 -2.591 5.319 0.00 0.00 +0.165 HD ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 -3.703 -0.560 0.815 0.00 0.00 +0.067 C BRANCH 17 21 ATOM 18 C LIG 1 -4.385 3.241 -1.158 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -4.364 3.167 0.236 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.147 1.948 0.886 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.926 0.782 0.147 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.966 0.860 -1.251 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -4.189 2.079 -1.900 0.00 0.00 +0.046 A BRANCH 18 24 ATOM 24 O LIG 1 -4.611 4.490 -1.664 0.00 0.00 -0.492 OA BRANCH 24 26 ATOM 25 C LIG 1 -5.028 6.057 -3.411 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -4.713 4.608 -3.082 0.00 0.00 +0.225 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 5 17 ENDBRANCH 1 5 BRANCH 2 27 ATOM 27 C LIG 1 0.591 0.158 -0.138 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 1.336 1.100 0.831 0.00 0.00 +0.234 C ATOM 29 N LIG 1 2.709 0.986 0.788 0.00 0.00 -0.310 N ATOM 30 H LIG 1 3.111 0.140 0.405 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 0.756 1.925 1.537 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 3.544 1.748 1.686 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 C LIG 1 4.964 1.760 1.190 0.00 0.00 -0.030 A ATOM 34 C LIG 1 5.907 0.851 1.686 0.00 0.00 +0.005 A ATOM 35 C LIG 1 7.215 0.847 1.194 0.00 0.00 +0.005 A ATOM 36 C LIG 1 7.603 1.743 0.190 0.00 0.00 -0.034 A ATOM 37 C LIG 1 6.654 2.644 -0.311 0.00 0.00 +0.005 A ATOM 38 C LIG 1 5.348 2.653 0.182 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 9.011 1.737 -0.351 0.00 0.00 +0.113 C BRANCH 39 40 ATOM 40 N LIG 1 9.678 3.011 -0.114 0.00 0.00 -0.326 NA ATOM 41 H LIG 1 9.683 3.195 0.888 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 10.651 2.939 -0.400 0.00 0.00 +0.119 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 0.766 0.699 -1.566 0.00 0.00 +0.068 C BRANCH 43 44 ATOM 44 C LIG 1 0.063 -0.111 -2.626 0.00 0.00 -0.030 A ATOM 45 C LIG 1 0.427 -1.452 -3.039 0.00 0.00 -0.008 A ATOM 46 C LIG 1 -0.433 -1.938 -4.029 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -0.287 -3.231 -4.571 0.00 0.00 +0.015 A ATOM 48 C LIG 1 0.748 -4.047 -4.112 0.00 0.00 +0.001 A ATOM 49 C LIG 1 1.624 -3.589 -3.140 0.00 0.00 +0.001 A ATOM 50 S LIG 1 -1.621 -0.772 -4.460 0.00 0.00 -0.096 S ATOM 51 C LIG 1 1.474 -2.306 -2.604 0.00 0.00 +0.009 A ATOM 52 C LIG 1 -1.011 0.363 -3.351 0.00 0.00 +0.050 A ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 2 27 TORSDOF 15