REMARK Name = BDB053528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.916 0.595 0.044 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -3.637 -0.667 0.633 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -4.346 -1.470 1.670 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -3.882 -2.948 1.659 0.00 0.00 +0.043 C ATOM 5 C LIG 1 -2.417 -3.140 1.355 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -1.713 -2.258 0.549 0.00 0.00 +0.097 A ATOM 7 N LIG 1 -0.430 -2.413 0.188 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 0.199 -3.492 0.679 0.00 0.00 +0.220 A ATOM 9 N LIG 1 -0.393 -4.403 1.474 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -1.692 -4.223 1.778 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -2.405 -1.050 0.134 0.00 0.00 +0.091 A ATOM 12 N LIG 1 -2.019 -0.049 -0.709 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.798 0.053 -1.471 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -2.933 0.941 -0.808 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 -6.286 0.781 0.106 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -6.203 0.058 -0.595 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -5.084 1.464 0.274 0.00 0.00 +0.269 C ATOM 18 O LIG 1 -4.975 2.657 0.538 0.00 0.00 -0.268 OA BRANCH 15 20 ATOM 19 C LIG 1 -8.417 1.383 -0.906 0.00 0.00 -0.026 A ATOM 20 C LIG 1 -7.540 1.428 0.204 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -7.949 2.055 1.403 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -9.204 2.692 1.444 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -10.047 2.693 0.339 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.660 2.035 -0.823 0.00 0.00 +0.005 A BRANCH 19 26 ATOM 25 C LIG 1 -7.166 1.611 -3.082 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -8.063 0.730 -2.225 0.00 0.00 +0.033 C ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 C LIG 1 -7.183 1.974 2.707 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -7.525 0.704 3.476 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 8 29 ATOM 29 N LIG 1 1.553 -3.711 0.451 0.00 0.00 -0.281 N ATOM 30 H LIG 1 1.910 -4.398 1.100 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 2.512 -3.031 -0.315 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.864 -3.039 0.107 0.00 0.00 +0.152 A ATOM 33 C LIG 1 4.828 -2.330 -0.616 0.00 0.00 +0.061 A ATOM 34 C LIG 1 4.448 -1.595 -1.744 0.00 0.00 +0.040 A ATOM 35 C LIG 1 3.127 -1.602 -2.187 0.00 0.00 +0.015 A ATOM 36 C LIG 1 2.166 -2.309 -1.464 0.00 0.00 +0.028 A BRANCH 34 37 ATOM 37 C LIG 1 5.462 -0.851 -2.525 0.00 0.00 +0.247 C ATOM 38 N LIG 1 6.281 0.068 -1.856 0.00 0.00 -0.297 N ATOM 39 C LIG 1 5.789 0.837 -0.709 0.00 0.00 +0.109 C ATOM 40 C LIG 1 6.927 1.370 0.157 0.00 0.00 +0.038 C ATOM 41 C LIG 1 7.923 2.175 -0.695 0.00 0.00 +0.059 C ATOM 42 C LIG 1 8.443 1.284 -1.837 0.00 0.00 +0.038 C ATOM 43 C LIG 1 7.286 0.744 -2.674 0.00 0.00 +0.109 C ATOM 44 O LIG 1 5.548 -1.101 -3.724 0.00 0.00 -0.270 OA BRANCH 41 45 ATOM 45 N LIG 1 9.040 2.800 0.046 0.00 0.00 -0.305 NA ATOM 46 C LIG 1 8.595 3.939 0.851 0.00 0.00 +0.104 C ATOM 47 C LIG 1 9.827 1.882 0.868 0.00 0.00 +0.104 C ENDBRANCH 41 45 ENDBRANCH 34 37 BRANCH 32 48 ATOM 48 O LIG 1 4.111 -3.782 1.236 0.00 0.00 -0.404 OA BRANCH 48 49 ATOM 49 C LIG 1 5.377 -3.639 1.858 0.00 0.00 +0.575 C ATOM 50 F LIG 1 5.377 -4.351 3.007 0.00 0.00 -0.133 F ATOM 51 F LIG 1 5.625 -2.346 2.164 0.00 0.00 -0.133 F ATOM 52 F LIG 1 6.363 -4.115 1.069 0.00 0.00 -0.133 F ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 29 31 ENDBRANCH 8 29 TORSDOF 10