REMARK Name = BDB045598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.753 -0.627 0.728 0.00 0.00 +0.411 C ATOM 2 N LIG 1 -2.759 0.258 0.388 0.00 0.00 -0.187 N ATOM 3 C LIG 1 -3.090 0.452 -0.930 0.00 0.00 +0.316 C ATOM 4 N LIG 1 -4.411 0.591 -1.266 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -4.510 1.032 -2.174 0.00 0.00 +0.156 HD ATOM 6 O LIG 1 -2.249 0.661 -1.805 0.00 0.00 -0.252 OA ATOM 7 O LIG 1 -1.168 -0.623 1.808 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -5.569 -0.013 -0.735 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -5.544 -1.027 0.229 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -6.733 -1.593 0.690 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -7.948 -1.150 0.168 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -7.991 -0.161 -0.816 0.00 0.00 +0.125 A ATOM 13 C LIG 1 -6.798 0.405 -1.265 0.00 0.00 +0.069 A BRANCH 10 14 ATOM 14 O LIG 1 -6.843 -2.578 1.632 0.00 0.00 -0.495 OA ATOM 15 C LIG 1 -5.637 -3.105 2.168 0.00 0.00 +0.277 C ENDBRANCH 10 14 BRANCH 12 16 ATOM 16 O LIG 1 -9.246 0.156 -1.250 0.00 0.00 -0.495 OA ATOM 17 C LIG 1 -9.347 1.073 -2.331 0.00 0.00 +0.277 C ENDBRANCH 12 16 ENDBRANCH 4 8 BRANCH 1 18 ATOM 18 O LIG 1 -1.523 -1.560 -0.236 0.00 0.00 -0.439 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.503 -2.538 0.044 0.00 0.00 +0.246 C BRANCH 19 20 ATOM 20 C LIG 1 0.788 -1.982 -0.444 0.00 0.00 +0.178 A ATOM 21 O LIG 1 1.114 -2.182 -1.748 0.00 0.00 -0.355 OA ATOM 22 N LIG 1 2.344 -1.615 -2.009 0.00 0.00 -0.078 NA ATOM 23 C LIG 1 2.754 -1.038 -0.867 0.00 0.00 +0.114 A ATOM 24 C LIG 1 1.787 -1.252 0.153 0.00 0.00 +0.079 A BRANCH 23 25 ATOM 25 C LIG 1 4.034 -0.324 -0.781 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.547 0.106 0.452 0.00 0.00 +0.014 A ATOM 27 C LIG 1 5.771 0.781 0.525 0.00 0.00 +0.046 A ATOM 28 C LIG 1 6.508 1.011 -0.631 0.00 0.00 +0.122 A ATOM 29 C LIG 1 5.997 0.626 -1.868 0.00 0.00 +0.046 A ATOM 30 C LIG 1 4.775 -0.050 -1.941 0.00 0.00 +0.014 A BRANCH 28 31 ATOM 31 O LIG 1 7.689 1.697 -0.612 0.00 0.00 -0.475 OA BRANCH 31 32 ATOM 32 C LIG 1 8.845 0.967 -0.148 0.00 0.00 +0.200 C ATOM 33 C LIG 1 8.947 -0.454 -0.741 0.00 0.00 +0.067 C ATOM 34 C LIG 1 10.040 1.789 -0.668 0.00 0.00 +0.067 C BRANCH 32 35 ATOM 35 C LIG 1 8.983 0.948 1.388 0.00 0.00 +0.348 C ATOM 36 O LIG 1 8.386 1.644 2.197 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 9.921 0.083 1.839 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 9.900 0.206 2.812 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 19 20 BRANCH 19 40 ATOM 39 C LIG 1 -0.005 -5.013 -0.330 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -0.923 -3.842 -0.648 0.00 0.00 +0.049 C ENDBRANCH 19 40 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 41 ATOM 41 C LIG 1 -3.226 1.200 1.397 0.00 0.00 +0.156 C BRANCH 41 42 ATOM 42 C LIG 1 -2.616 2.578 1.264 0.00 0.00 -0.029 A ATOM 43 C LIG 1 -3.428 3.685 0.977 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -2.877 4.963 0.866 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.507 5.149 1.034 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -0.688 4.057 1.315 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -1.239 2.780 1.436 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 14