REMARK Name = BDB044107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.163 -1.357 -1.391 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.493 -1.119 -0.828 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.625 -1.531 0.089 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.581 -0.735 -1.565 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.528 -0.619 -2.792 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.878 -0.357 -0.801 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -5.010 -0.822 -1.619 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.722 -1.236 -2.506 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.206 -0.180 -1.790 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.803 -0.326 -2.863 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.833 0.597 -0.626 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.610 1.684 -1.209 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -8.196 1.480 -2.009 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.274 2.993 -1.038 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.402 3.400 -0.288 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.063 3.748 -1.832 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.983 5.196 -1.788 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -6.598 5.700 -2.208 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.013 5.679 -2.820 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.392 5.720 -0.406 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.712 -0.373 0.182 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -8.092 0.156 1.545 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.449 -0.320 2.697 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.787 0.178 3.957 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.775 1.152 4.080 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.429 1.625 2.945 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.092 1.130 1.685 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.938 -0.722 0.691 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -4.006 -2.173 1.030 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -3.305 -2.709 2.086 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -2.667 -2.221 2.703 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -3.636 -4.030 2.178 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -4.495 -4.374 1.250 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -4.733 -3.232 0.530 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.866 -1.311 -0.225 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.404 -2.180 0.828 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.139 -2.747 1.135 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.297 -1.639 -0.665 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.609 -1.442 -0.008 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.786 -1.995 -0.844 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.332 -1.003 0.242 0.00 0.00 +0.216 C ATOM 42 O LIG 1 3.069 -0.174 1.104 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.784 -0.795 0.576 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 6.766 -0.544 -0.586 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.782 0.340 -0.306 0.00 0.00 -0.310 N ATOM 46 H LIG 1 7.855 0.761 0.612 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.648 -1.106 -1.676 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.733 0.723 -1.319 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 9.642 1.809 -0.813 0.00 0.00 -0.027 A ATOM 50 C LIG 1 9.195 3.138 -0.777 0.00 0.00 +0.050 A ATOM 51 C LIG 1 10.013 4.166 -0.300 0.00 0.00 +0.122 A ATOM 52 C LIG 1 11.289 3.859 0.167 0.00 0.00 +0.045 A ATOM 53 C LIG 1 11.741 2.536 0.147 0.00 0.00 +0.004 A ATOM 54 C LIG 1 10.924 1.516 -0.338 0.00 0.00 +0.005 A BRANCH 51 55 ATOM 55 O LIG 1 9.439 5.406 -0.342 0.00 0.00 -0.481 OA BRANCH 55 56 ATOM 56 C LIG 1 10.254 6.531 -0.059 0.00 0.00 +0.349 C BRANCH 56 57 ATOM 57 C LIG 1 11.327 6.867 -1.081 0.00 0.00 +0.343 C ATOM 58 O LIG 1 12.449 7.283 -0.825 0.00 0.00 -0.247 OA BRANCH 57 59 ATOM 59 O LIG 1 10.929 6.718 -2.364 0.00 0.00 -0.478 OA ATOM 60 H LIG 1 11.720 6.961 -2.888 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 61 ATOM 61 C LIG 1 6.434 -1.675 1.653 0.00 0.00 +0.034 C BRANCH 61 63 ATOM 62 C LIG 1 5.507 -0.479 3.707 0.00 0.00 +0.007 C ATOM 63 C LIG 1 5.613 -1.807 2.953 0.00 0.00 -0.015 C ATOM 64 C LIG 1 6.251 -2.861 3.865 0.00 0.00 +0.007 C ENDBRANCH 61 63 ENDBRANCH 43 61 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 65 ATOM 65 C LIG 1 -0.097 -2.599 -2.313 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 -0.149 -4.007 -1.686 0.00 0.00 -0.009 C ATOM 67 C LIG 1 -1.491 -4.316 -1.006 0.00 0.00 +0.003 C ATOM 68 C LIG 1 -1.799 -5.812 -0.886 0.00 0.00 +0.000 C ATOM 69 C LIG 1 -0.539 -6.664 -0.883 0.00 0.00 +0.000 C ATOM 70 C LIG 1 0.269 -6.474 -2.164 0.00 0.00 +0.000 C ATOM 71 C LIG 1 0.150 -5.067 -2.758 0.00 0.00 +0.003 C ENDBRANCH 65 66 ENDBRANCH 1 65 TORSDOF 27