REMARK Name = BDB037949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.526 2.773 -1.558 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.645 1.323 -1.529 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.354 0.725 -0.958 0.00 0.00 +0.022 C ATOM 4 C LIG 1 0.062 1.347 -1.532 0.00 0.00 -0.007 C ATOM 5 C LIG 1 0.383 2.297 -2.695 0.00 0.00 +0.022 C ATOM 6 C LIG 1 1.429 3.353 -2.331 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.973 3.669 -1.073 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.966 5.023 -1.377 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.374 6.010 -1.334 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.754 5.554 -1.735 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.619 4.835 -1.805 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.689 3.526 -1.507 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.839 2.938 -1.136 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 7.191 3.069 -0.657 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.963 3.432 -1.207 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.773 -1.654 0.866 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.726 -2.471 1.589 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.054 -3.546 2.096 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.430 -1.964 1.652 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.419 -2.747 2.346 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.078 -0.711 1.073 0.00 0.00 +0.052 A ATOM 22 C LIG 1 9.060 0.034 0.412 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.741 1.276 -0.164 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.439 1.796 -0.112 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.476 1.055 0.574 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.784 -0.184 1.150 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.427 -0.476 0.322 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.036 -2.216 0.832 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 13.082 -1.500 0.201 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 14.673 -2.988 1.598 0.00 0.00 +0.089 C ATOM 31 C LIG 1 14.383 -2.280 0.301 0.00 0.00 +0.167 C ATOM 32 O LIG 1 15.204 -2.271 -0.620 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -0.765 2.072 -0.445 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 -1.405 1.139 0.601 0.00 0.00 +0.085 C BRANCH 34 35 ATOM 35 N LIG 1 -2.337 0.152 0.035 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 -3.506 0.803 -0.602 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -4.797 -0.051 -0.622 0.00 0.00 +0.120 C ATOM 38 N LIG 1 -5.211 -0.402 0.749 0.00 0.00 -0.327 N ATOM 39 C LIG 1 -4.124 -0.542 1.736 0.00 0.00 +0.120 C ATOM 40 C LIG 1 -2.770 -0.834 1.048 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 -6.533 -0.650 1.080 0.00 0.00 +0.031 A ATOM 42 C LIG 1 -7.508 -0.887 0.093 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -8.815 -1.126 0.482 0.00 0.00 +0.051 A ATOM 44 C LIG 1 -10.008 -1.378 -0.323 0.00 0.00 +0.255 C ATOM 45 N LIG 1 -11.040 -1.573 0.554 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -10.631 -1.407 1.850 0.00 0.00 +0.254 C ATOM 47 O LIG 1 -11.287 -1.472 2.872 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -10.025 -1.378 -1.539 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -9.197 -1.139 1.805 0.00 0.00 +0.050 A ATOM 50 C LIG 1 -8.292 -0.912 2.814 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -6.963 -0.667 2.437 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 -12.441 -1.705 0.183 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -12.977 -0.339 -0.261 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -12.466 0.735 0.052 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -14.137 -0.369 -1.003 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -14.499 0.530 -1.289 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.761 -1.466 -1.545 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.746 -1.342 -2.266 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -14.207 -2.819 -1.160 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.711 -2.750 -0.896 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 11