REMARK Name = BDB029193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.338 -1.827 2.909 0.00 0.00 -0.322 N ATOM 2 C LIG 1 0.510 -1.474 1.598 0.00 0.00 +0.149 A ATOM 3 C LIG 1 1.636 -2.115 1.127 0.00 0.00 +0.091 A ATOM 4 C LIG 1 2.025 -1.891 -0.251 0.00 0.00 +0.265 A ATOM 5 N LIG 1 1.179 -0.998 -0.917 0.00 0.00 -0.287 N ATOM 6 C LIG 1 0.076 -0.421 -0.298 0.00 0.00 +0.205 A ATOM 7 O LIG 1 2.990 -2.441 -0.773 0.00 0.00 -0.267 OA ATOM 8 C LIG 1 2.164 -2.900 2.189 0.00 0.00 +0.014 A ATOM 9 N LIG 1 -0.305 -0.627 0.926 0.00 0.00 -0.219 NA ATOM 10 C LIG 1 1.335 -2.695 3.281 0.00 0.00 +0.097 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 3.334 -3.756 2.248 0.00 0.00 -0.012 A ATOM 12 C LIG 1 4.582 -3.278 1.831 0.00 0.00 +0.025 A ATOM 13 C LIG 1 5.715 -4.105 1.878 0.00 0.00 +0.081 A ATOM 14 C LIG 1 5.605 -5.407 2.377 0.00 0.00 +0.164 A ATOM 15 C LIG 1 4.358 -5.876 2.788 0.00 0.00 +0.166 A ATOM 16 F LIG 1 4.230 -7.124 3.262 0.00 0.00 -0.202 F ATOM 17 C LIG 1 3.228 -5.066 2.727 0.00 0.00 +0.050 A BRANCH 13 18 ATOM 18 C LIG 1 6.998 -3.542 1.398 0.00 0.00 +0.245 C ATOM 19 O LIG 1 7.271 -2.356 1.505 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 7.867 -4.422 0.804 0.00 0.00 -0.325 N ATOM 21 H LIG 1 7.484 -5.233 0.328 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 8.636 -3.968 0.322 0.00 0.00 +0.145 HD ENDBRANCH 13 18 BRANCH 14 23 ATOM 23 O LIG 1 6.677 -6.251 2.509 0.00 0.00 -0.503 OA ATOM 24 H LIG 1 7.499 -5.736 2.385 0.00 0.00 +0.292 HD ENDBRANCH 14 23 ENDBRANCH 8 11 BRANCH 1 25 ATOM 25 C LIG 1 -0.711 -1.311 3.778 0.00 0.00 +0.219 C BRANCH 25 28 ATOM 26 N LIG 1 -3.100 -1.530 2.993 0.00 0.00 -0.283 N ATOM 27 H LIG 1 -3.698 -2.253 2.605 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -1.996 -2.090 3.582 0.00 0.00 +0.237 C ATOM 29 O LIG 1 -2.060 -3.292 3.868 0.00 0.00 -0.274 OA BRANCH 26 36 ATOM 30 C LIG 1 -4.156 1.242 0.802 0.00 0.00 +0.126 A ATOM 31 N LIG 1 -3.921 2.324 1.571 0.00 0.00 -0.203 NA ATOM 32 C LIG 1 -3.455 2.150 2.829 0.00 0.00 +0.235 A ATOM 33 F LIG 1 -3.309 3.265 3.564 0.00 0.00 -0.182 F ATOM 34 C LIG 1 -3.163 0.921 3.395 0.00 0.00 +0.116 A ATOM 35 CL LIG 1 -2.789 0.830 5.080 0.00 0.00 -0.077 Cl ATOM 36 C LIG 1 -3.338 -0.200 2.588 0.00 0.00 +0.060 A ATOM 37 C LIG 1 -3.877 -0.030 1.305 0.00 0.00 +0.068 A BRANCH 30 40 ATOM 38 C LIG 1 -4.229 3.692 -1.422 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -5.260 2.769 -0.771 0.00 0.00 +0.086 C ATOM 40 N LIG 1 -4.644 1.448 -0.480 0.00 0.00 -0.310 N ATOM 41 C LIG 1 -5.027 0.332 -1.357 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -5.333 0.823 -2.789 0.00 0.00 +0.103 C ATOM 43 N LIG 1 -6.448 1.781 -2.861 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 -6.388 2.581 -4.078 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -6.543 2.609 -1.642 0.00 0.00 +0.106 C ENDBRANCH 30 40 ENDBRANCH 26 36 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 5 46 ATOM 46 C LIG 1 1.480 -0.653 -2.292 0.00 0.00 +0.215 C BRANCH 46 47 ATOM 47 C LIG 1 2.189 0.631 -2.361 0.00 0.00 -0.075 C ATOM 48 C LIG 1 2.763 1.685 -2.406 0.00 0.00 -0.061 C BRANCH 48 49 ATOM 49 C LIG 1 3.434 2.936 -2.449 0.00 0.00 +0.062 A ATOM 50 C LIG 1 3.722 3.666 -3.578 0.00 0.00 +0.124 A ATOM 51 N LIG 1 4.368 4.786 -3.138 0.00 0.00 -0.273 N ATOM 52 C LIG 1 4.883 5.867 -3.944 0.00 0.00 +0.172 C ATOM 53 N LIG 1 4.512 4.834 -1.799 0.00 0.00 -0.179 NA ATOM 54 C LIG 1 3.946 3.695 -1.382 0.00 0.00 +0.151 A ENDBRANCH 48 49 ENDBRANCH 46 47 ENDBRANCH 5 46 TORSDOF 10