REMARK Name = BDB043768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.325 1.631 0.111 0.00 0.00 +0.224 C ATOM 2 N LIG 1 -0.096 2.188 -0.200 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.019 2.773 -1.024 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.557 1.173 1.225 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.024 2.196 0.764 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.828 3.497 0.533 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 3.053 3.737 1.442 0.00 0.00 -0.009 C ATOM 8 C LIG 1 2.697 3.837 2.941 0.00 0.00 +0.003 C ATOM 9 C LIG 1 2.509 5.280 3.395 0.00 0.00 +0.000 C ATOM 10 C LIG 1 3.781 6.108 3.203 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.651 5.623 2.043 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.808 4.991 0.944 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.895 0.906 0.606 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 2.421 0.853 -0.724 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.671 1.048 -1.314 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 1.131 -0.391 0.906 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 1.841 -1.757 0.752 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 1.779 -2.252 -0.697 0.00 0.00 +0.216 C ATOM 19 N LIG 1 2.642 -1.664 -1.589 0.00 0.00 -0.315 N ATOM 20 H LIG 1 3.010 -0.759 -1.300 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 0.936 -3.081 -1.040 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 2.480 -1.887 -3.012 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 3.700 -1.464 -3.824 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 4.787 -2.535 -3.929 0.00 0.00 +0.029 C BRANCH 24 25 ATOM 25 C LIG 1 5.449 -2.890 -2.607 0.00 0.00 +0.156 C BRANCH 25 26 ATOM 26 O LIG 1 6.515 -3.804 -2.838 0.00 0.00 -0.395 OA ATOM 27 H LIG 1 7.168 -3.360 -3.405 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 3.173 -1.963 1.515 0.00 0.00 -0.005 C ATOM 29 C LIG 1 4.434 -1.319 0.937 0.00 0.00 +0.008 C ATOM 30 C LIG 1 3.447 -3.466 1.696 0.00 0.00 +0.008 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -2.311 1.583 -1.059 0.00 0.00 +0.147 C BRANCH 31 35 ATOM 32 C LIG 1 -5.980 -1.127 0.841 0.00 0.00 +0.086 A ATOM 33 C LIG 1 -5.330 -0.010 0.215 0.00 0.00 +0.183 A ATOM 34 N LIG 1 -3.981 -0.059 0.009 0.00 0.00 -0.282 N ATOM 35 C LIG 1 -3.666 1.143 -0.592 0.00 0.00 +0.150 A ATOM 36 N LIG 1 -4.780 1.847 -0.733 0.00 0.00 -0.133 NA ATOM 37 C LIG 1 -3.267 -1.181 0.389 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -3.927 -2.213 0.959 0.00 0.00 +0.089 A ATOM 39 N LIG 1 -5.831 1.117 -0.225 0.00 0.00 -0.128 NA ATOM 40 N LIG 1 -5.300 -2.187 1.194 0.00 0.00 -0.246 NA BRANCH 38 41 ATOM 41 C LIG 1 -3.177 -3.411 1.405 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -3.582 -4.119 2.537 0.00 0.00 +0.120 A ATOM 43 N LIG 1 -2.955 -5.219 3.030 0.00 0.00 -0.263 NA ATOM 44 C LIG 1 -1.873 -5.651 2.353 0.00 0.00 +0.111 A ATOM 45 C LIG 1 -1.391 -5.039 1.209 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -2.056 -3.910 0.730 0.00 0.00 +0.013 A ENDBRANCH 38 41 BRANCH 32 47 ATOM 47 C LIG 1 -7.466 -1.068 1.108 0.00 0.00 +0.059 C BRANCH 47 49 ATOM 48 C LIG 1 -7.287 -0.743 3.622 0.00 0.00 +0.004 C ATOM 49 C LIG 1 -7.806 -0.181 2.305 0.00 0.00 +0.003 C ENDBRANCH 47 49 ENDBRANCH 32 47 ENDBRANCH 31 35 BRANCH 31 50 ATOM 50 C LIG 1 -1.758 0.702 -2.196 0.00 0.00 +0.057 C BRANCH 50 51 ATOM 51 C LIG 1 -2.521 0.833 -3.487 0.00 0.00 -0.028 A ATOM 52 C LIG 1 -2.316 1.916 -4.339 0.00 0.00 +0.114 A ATOM 53 N LIG 1 -2.974 2.104 -5.503 0.00 0.00 -0.263 NA ATOM 54 C LIG 1 -3.898 1.177 -5.833 0.00 0.00 +0.111 A ATOM 55 C LIG 1 -4.180 0.064 -5.059 0.00 0.00 +0.020 A ATOM 56 C LIG 1 -3.477 -0.111 -3.870 0.00 0.00 +0.006 A ENDBRANCH 50 51 ENDBRANCH 31 50 ENDBRANCH 1 31 TORSDOF 21