REMARK Name = BDB045017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.378 0.059 -2.975 0.00 0.00 +0.225 C ATOM 2 N LIG 1 1.508 0.745 -2.486 0.00 0.00 -0.253 N ATOM 3 O LIG 1 0.347 -1.148 -3.231 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -2.907 1.176 -1.589 0.00 0.00 +0.089 C ATOM 5 C LIG 1 -1.450 1.537 -1.924 0.00 0.00 +0.028 C ATOM 6 C LIG 1 -0.900 0.891 -3.212 0.00 0.00 +0.090 C ATOM 7 C LIG 1 -1.965 0.048 -3.926 0.00 0.00 +0.093 C ATOM 8 N LIG 1 -3.179 0.844 -4.104 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -3.835 0.337 -4.699 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.824 1.165 -2.825 0.00 0.00 +0.093 C BRANCH 4 13 ATOM 11 N LIG 1 -4.261 -0.376 -0.282 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -4.858 0.427 -0.128 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -3.006 -0.131 -0.799 0.00 0.00 +0.218 C ATOM 14 O LIG 1 -2.056 -0.887 -0.628 0.00 0.00 -0.275 OA BRANCH 11 15 ATOM 15 C LIG 1 -4.506 -1.508 0.619 0.00 0.00 +0.099 C BRANCH 15 16 ATOM 16 C LIG 1 -4.026 -1.155 2.039 0.00 0.00 +0.182 C BRANCH 16 17 ATOM 17 O LIG 1 -4.813 -0.071 2.553 0.00 0.00 -0.378 OA BRANCH 17 19 ATOM 18 C LIG 1 -5.320 1.401 4.362 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -4.480 0.224 3.907 0.00 0.00 +0.156 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 -6.000 -1.887 0.522 0.00 0.00 +0.027 C BRANCH 20 21 ATOM 21 C LIG 1 -6.401 -3.161 1.297 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.962 -2.841 2.684 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -7.461 -3.941 0.510 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 4 13 ENDBRANCH 1 6 BRANCH 2 24 ATOM 24 C LIG 1 2.637 0.055 -1.901 0.00 0.00 +0.132 A ATOM 25 N LIG 1 3.488 0.811 -1.160 0.00 0.00 -0.197 NA ATOM 26 C LIG 1 4.566 0.230 -0.582 0.00 0.00 +0.220 A ATOM 27 C LIG 1 4.886 -1.119 -0.702 0.00 0.00 +0.017 A ATOM 28 C LIG 1 4.006 -1.889 -1.464 0.00 0.00 +0.012 A ATOM 29 C LIG 1 2.882 -1.306 -2.059 0.00 0.00 +0.044 A BRANCH 27 30 ATOM 30 C LIG 1 6.116 -1.722 -0.053 0.00 0.00 +0.018 C ATOM 31 C LIG 1 5.756 -2.868 0.896 0.00 0.00 +0.012 C ATOM 32 C LIG 1 7.122 -2.189 -1.108 0.00 0.00 +0.012 C ENDBRANCH 27 30 BRANCH 26 33 ATOM 33 O LIG 1 5.425 1.029 0.144 0.00 0.00 -0.476 OA BRANCH 33 34 ATOM 34 C LIG 1 4.868 2.289 0.510 0.00 0.00 +0.233 C BRANCH 34 35 ATOM 35 C LIG 1 5.806 3.005 1.483 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 5.900 2.310 2.840 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 6.695 1.131 2.735 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 6.780 0.435 3.971 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 2 24 BRANCH 2 39 ATOM 39 C LIG 1 1.557 2.203 -2.415 0.00 0.00 +0.083 C ATOM 40 C LIG 1 2.735 2.994 -2.954 0.00 0.00 +0.025 C ATOM 41 C LIG 1 1.417 3.080 -3.642 0.00 0.00 +0.025 C ENDBRANCH 2 39 TORSDOF 16