REMARK Name = BDB038119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.514 2.188 1.759 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.164 2.750 1.704 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.588 2.576 0.296 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.618 1.103 -0.167 0.00 0.00 +0.006 C ATOM 5 C LIG 1 2.045 0.533 0.004 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.616 0.775 1.406 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.771 3.280 0.695 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.637 4.660 0.711 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.919 5.742 0.335 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.403 5.140 1.068 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.365 4.349 1.397 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.555 3.020 1.369 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.732 2.476 1.012 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 7.019 2.720 0.310 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.777 3.253 0.727 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.923 -1.967 -0.194 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.942 -2.981 -0.736 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.350 -4.108 -1.026 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.613 -2.591 -0.889 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.664 -3.569 -1.398 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.173 -1.271 -0.583 0.00 0.00 +0.052 A ATOM 22 C LIG 1 9.099 -0.338 -0.107 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.695 0.975 0.190 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.361 1.381 0.045 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.449 0.446 -0.447 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.844 -0.864 -0.752 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.495 -0.725 0.085 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.218 -2.431 -0.039 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 13.218 -1.560 0.468 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.237 -0.238 -2.944 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.877 -1.073 -1.827 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.422 -1.963 -2.011 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.721 -0.548 -0.561 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.984 0.614 -0.262 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.425 0.218 0.572 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -1.802 0.696 0.470 0.00 0.00 -0.294 NA ATOM 37 C LIG 1 -2.356 0.860 -0.892 0.00 0.00 +0.071 C ATOM 38 C LIG 1 -2.167 -0.366 -1.803 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -3.850 1.290 -0.869 0.00 0.00 +0.123 C ATOM 40 N LIG 1 -4.695 0.289 -0.203 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -4.067 -0.467 0.896 0.00 0.00 +0.123 C ATOM 42 C LIG 1 -2.797 0.237 1.471 0.00 0.00 +0.071 C ATOM 43 C LIG 1 -2.259 -0.619 2.629 0.00 0.00 +0.026 C BRANCH 40 44 ATOM 44 C LIG 1 -6.077 0.314 -0.334 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -6.869 -0.784 0.055 0.00 0.00 +0.069 A ATOM 46 C LIG 1 -8.274 -0.789 -0.046 0.00 0.00 +0.134 A ATOM 47 C LIG 1 -8.927 0.347 -0.554 0.00 0.00 +0.078 A ATOM 48 C LIG 1 -8.152 1.435 -0.976 0.00 0.00 +0.018 A ATOM 49 C LIG 1 -6.756 1.411 -0.872 0.00 0.00 +0.024 A BRANCH 47 50 ATOM 50 C LIG 1 -10.416 0.507 -0.677 0.00 0.00 +0.248 C ATOM 51 N LIG 1 -11.211 -0.497 -0.174 0.00 0.00 -0.300 N ATOM 52 H LIG 1 -10.735 -1.187 0.406 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 -10.892 1.519 -1.184 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 -12.644 -0.324 0.019 0.00 0.00 +0.160 C ATOM 55 C LIG 1 -13.131 -1.472 0.910 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.730 -1.630 2.064 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.922 -2.426 0.321 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.168 -3.204 0.918 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -13.969 -2.705 -1.020 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -14.357 -3.799 -1.421 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.444 -1.644 -1.955 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.440 -0.279 -1.285 0.00 0.00 +0.041 C ENDBRANCH 51 54 ENDBRANCH 47 50 BRANCH 46 63 ATOM 63 O LIG 1 -9.052 -1.851 0.348 0.00 0.00 -0.494 OA ATOM 64 C LIG 1 -8.398 -3.078 0.658 0.00 0.00 +0.277 C ENDBRANCH 46 63 ENDBRANCH 40 44 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12