REMARK Name = BDB029218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.034 -0.771 -1.365 0.00 0.00 -0.322 N ATOM 2 C LIG 1 0.906 0.221 -1.420 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.117 -0.358 -1.741 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.273 0.503 -1.870 0.00 0.00 +0.265 A ATOM 5 N LIG 1 2.977 1.853 -1.659 0.00 0.00 -0.287 N ATOM 6 C LIG 1 1.698 2.284 -1.326 0.00 0.00 +0.205 A ATOM 7 O LIG 1 4.394 0.084 -2.141 0.00 0.00 -0.267 OA ATOM 8 C LIG 1 1.915 -1.760 -1.854 0.00 0.00 +0.014 A ATOM 9 N LIG 1 0.649 1.531 -1.194 0.00 0.00 -0.219 NA ATOM 10 C LIG 1 0.571 -1.985 -1.602 0.00 0.00 +0.097 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.842 -2.833 -2.163 0.00 0.00 -0.012 A ATOM 12 C LIG 1 2.927 -3.956 -1.329 0.00 0.00 +0.025 A ATOM 13 C LIG 1 3.834 -4.990 -1.612 0.00 0.00 +0.081 A ATOM 14 C LIG 1 4.630 -4.918 -2.760 0.00 0.00 +0.164 A ATOM 15 C LIG 1 4.544 -3.795 -3.581 0.00 0.00 +0.166 A ATOM 16 F LIG 1 5.308 -3.705 -4.681 0.00 0.00 -0.202 F ATOM 17 C LIG 1 3.663 -2.756 -3.291 0.00 0.00 +0.050 A BRANCH 13 18 ATOM 18 C LIG 1 3.903 -6.121 -0.656 0.00 0.00 +0.245 C ATOM 19 O LIG 1 2.940 -6.468 0.013 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 5.116 -6.744 -0.528 0.00 0.00 -0.325 N ATOM 21 H LIG 1 5.964 -6.224 -0.735 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 5.175 -7.380 0.260 0.00 0.00 +0.145 HD ENDBRANCH 13 18 BRANCH 14 23 ATOM 23 O LIG 1 5.488 -5.918 -3.137 0.00 0.00 -0.503 OA ATOM 24 H LIG 1 5.252 -6.731 -2.650 0.00 0.00 +0.292 HD ENDBRANCH 14 23 ENDBRANCH 8 11 BRANCH 1 25 ATOM 25 C LIG 1 -1.443 -0.592 -1.046 0.00 0.00 +0.219 C BRANCH 25 28 ATOM 26 N LIG 1 -3.679 -0.419 -2.156 0.00 0.00 -0.283 N ATOM 27 H LIG 1 -4.115 0.078 -2.927 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -2.310 -0.436 -2.286 0.00 0.00 +0.237 C ATOM 29 O LIG 1 -1.851 -0.202 -3.407 0.00 0.00 -0.274 OA BRANCH 26 35 ATOM 30 C LIG 1 -6.246 0.036 0.454 0.00 0.00 +0.123 A ATOM 31 N LIG 1 -6.164 -1.124 1.139 0.00 0.00 -0.239 NA ATOM 32 C LIG 1 -5.290 -2.075 0.728 0.00 0.00 +0.134 A ATOM 33 C LIG 1 -4.433 -1.928 -0.345 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -3.535 -3.301 -0.877 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -4.470 -0.714 -1.029 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -5.425 0.241 -0.658 0.00 0.00 +0.068 A BRANCH 30 39 ATOM 37 C LIG 1 -7.332 3.201 -0.249 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -6.721 2.410 0.908 0.00 0.00 +0.097 C ATOM 39 N LIG 1 -7.193 0.998 0.845 0.00 0.00 -0.308 N ATOM 40 C LIG 1 -7.999 0.602 2.021 0.00 0.00 +0.135 C ATOM 41 C LIG 1 -7.261 0.954 3.326 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -6.757 2.302 3.386 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 -7.124 3.085 2.247 0.00 0.00 +0.182 C ENDBRANCH 30 39 ENDBRANCH 26 35 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 5 44 ATOM 44 C LIG 1 4.051 2.819 -1.762 0.00 0.00 +0.215 C BRANCH 44 45 ATOM 45 C LIG 1 4.654 3.074 -0.447 0.00 0.00 -0.075 C ATOM 46 C LIG 1 5.163 3.275 0.622 0.00 0.00 -0.061 C BRANCH 46 47 ATOM 47 C LIG 1 5.784 3.503 1.879 0.00 0.00 +0.062 A ATOM 48 C LIG 1 7.054 3.118 2.235 0.00 0.00 +0.124 A ATOM 49 N LIG 1 7.223 3.541 3.522 0.00 0.00 -0.273 N ATOM 50 C LIG 1 8.396 3.369 4.345 0.00 0.00 +0.172 C ATOM 51 N LIG 1 6.146 4.179 4.025 0.00 0.00 -0.179 NA ATOM 52 C LIG 1 5.267 4.151 3.016 0.00 0.00 +0.151 A ENDBRANCH 46 47 ENDBRANCH 44 45 ENDBRANCH 5 44 TORSDOF 10