REMARK Name = BDB055555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.026 1.136 0.025 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.496 0.936 0.339 0.00 0.00 +0.236 C ATOM 3 N LIG 1 -1.389 1.667 -0.030 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.484 2.640 -0.301 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.427 -0.242 0.693 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.830 1.699 0.272 0.00 0.00 +0.185 C BRANCH 6 7 ATOM 7 N LIG 1 -4.903 0.731 0.477 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -4.663 -0.073 1.049 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.210 1.014 0.166 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.547 2.086 -0.336 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.210 -0.110 0.494 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.562 0.416 0.339 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -8.675 1.253 -0.224 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -9.689 -0.069 0.918 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -10.779 0.456 0.746 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.446 -1.169 1.667 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.521 -1.853 2.358 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.839 -3.044 3.051 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.151 -0.956 3.429 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -11.565 -2.396 1.375 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.949 -1.380 -0.338 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.005 -1.181 -1.838 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.830 -0.968 -2.572 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.886 -0.761 -3.952 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.114 -0.767 -4.610 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.288 -0.985 -3.890 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.234 -1.193 -2.511 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 -3.863 2.838 1.302 0.00 0.00 +0.191 C BRANCH 28 29 ATOM 29 O LIG 1 -3.759 2.305 2.630 0.00 0.00 -0.378 OA BRANCH 29 31 ATOM 30 C LIG 1 -2.297 3.817 3.830 0.00 0.00 +0.034 C ATOM 31 C LIG 1 -3.715 3.312 3.638 0.00 0.00 +0.156 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 0.266 0.139 -1.114 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 0.311 0.684 -2.560 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -1.030 1.227 -3.053 0.00 0.00 +0.007 C ATOM 35 C LIG 1 0.778 -0.431 -3.504 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 1 32 BRANCH 1 36 ATOM 36 C LIG 1 0.987 2.308 0.166 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 0.376 3.332 0.991 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -0.002 2.883 1.771 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 2.302 1.915 0.847 0.00 0.00 +0.129 C BRANCH 39 40 ATOM 40 C LIG 1 3.388 1.482 -0.112 0.00 0.00 +0.216 C ATOM 41 N LIG 1 4.593 1.262 0.509 0.00 0.00 -0.304 N ATOM 42 H LIG 1 4.684 1.361 1.518 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 3.224 1.333 -1.316 0.00 0.00 -0.276 OA BRANCH 41 44 ATOM 44 C LIG 1 5.770 0.780 -0.203 0.00 0.00 +0.156 C ATOM 45 C LIG 1 6.417 1.888 -1.027 0.00 0.00 +0.038 C BRANCH 44 46 ATOM 46 C LIG 1 6.761 0.240 0.845 0.00 0.00 +0.233 C ATOM 47 N LIG 1 7.819 -0.476 0.328 0.00 0.00 -0.308 N ATOM 48 H LIG 1 7.916 -0.544 -0.679 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 6.619 0.451 2.048 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 8.894 -1.004 1.173 0.00 0.00 +0.102 C BRANCH 50 51 ATOM 51 C LIG 1 9.857 0.136 1.642 0.00 0.00 +0.145 C BRANCH 51 52 ATOM 52 O LIG 1 11.004 -0.384 2.321 0.00 0.00 -0.389 OA ATOM 53 H LIG 1 11.695 -0.593 1.661 0.00 0.00 +0.210 HD ENDBRANCH 51 52 BRANCH 51 54 ATOM 54 C LIG 1 10.277 1.152 0.578 0.00 0.00 +0.153 C BRANCH 54 55 ATOM 55 C LIG 1 10.932 0.488 -0.597 0.00 0.00 +0.309 C ATOM 56 O LIG 1 11.961 -0.171 -0.510 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 10.208 0.683 -1.730 0.00 0.00 -0.468 OA ATOM 58 C LIG 1 10.777 0.084 -2.896 0.00 0.00 +0.280 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 50 51 BRANCH 50 59 ATOM 59 C LIG 1 9.592 -2.194 0.475 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 8.857 -3.548 0.622 0.00 0.00 -0.015 C ATOM 61 C LIG 1 9.688 -4.656 -0.033 0.00 0.00 +0.007 C ATOM 62 C LIG 1 7.448 -3.547 0.029 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 50 59 ENDBRANCH 47 50 ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 28