REMARK Name = BDB030685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.007 -1.083 -0.054 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.355 0.169 -0.147 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.964 0.238 -0.263 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -0.197 -0.943 -0.291 0.00 0.00 +0.104 A ATOM 5 C LIG 1 -0.849 -2.174 -0.200 0.00 0.00 +0.151 A ATOM 6 F LIG 1 -0.180 -3.334 -0.218 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -2.237 -2.249 -0.082 0.00 0.00 +0.065 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -7.085 -0.271 1.344 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -6.374 -1.613 1.558 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.958 -2.599 0.608 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.512 -3.745 1.333 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.989 -3.018 -0.441 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.716 -3.665 -1.627 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -5.136 -1.833 -0.983 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.415 -1.099 0.087 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.833 -1.450 1.462 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 N LIG 1 1.212 -0.855 -0.414 0.00 0.00 -0.216 N ATOM 18 N LIG 1 1.839 0.349 -0.501 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 3.144 0.147 -0.605 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 3.367 -1.203 -0.587 0.00 0.00 +0.167 A ATOM 21 C LIG 1 2.157 -1.852 -0.469 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 4.690 -1.800 -0.688 0.00 0.00 +0.266 C ATOM 23 N LIG 1 5.706 -0.870 -0.766 0.00 0.00 -0.310 N ATOM 24 H LIG 1 5.415 0.094 -0.902 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 4.873 -3.012 -0.711 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 7.067 -1.252 -1.065 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 C LIG 1 8.081 -0.221 -0.570 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 8.170 -0.202 0.960 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 N LIG 1 9.113 0.730 1.575 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 8.772 2.155 1.470 0.00 0.00 +0.112 C ATOM 31 C LIG 1 9.419 2.900 0.291 0.00 0.00 +0.175 C ATOM 32 O LIG 1 10.834 2.687 0.248 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 11.122 1.290 0.129 0.00 0.00 +0.175 C ATOM 34 C LIG 1 10.535 0.490 1.303 0.00 0.00 +0.112 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 35 ATOM 35 N LIG 1 -3.211 1.291 -0.129 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -4.190 1.007 -0.083 0.00 0.00 +0.155 HD ATOM 37 C LIG 1 -2.867 2.620 -0.107 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -1.745 3.102 -0.041 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.011 3.551 -0.099 0.00 0.00 +0.067 A ATOM 40 C LIG 1 -5.009 3.580 -1.081 0.00 0.00 +0.071 A ATOM 41 C LIG 1 -6.054 4.508 -0.932 0.00 0.00 +0.053 A ATOM 42 C LIG 1 -6.037 5.362 0.158 0.00 0.00 +0.130 A ATOM 43 CL LIG 1 -7.284 6.511 0.396 0.00 0.00 -0.062 Cl ATOM 44 N LIG 1 -5.073 5.369 1.097 0.00 0.00 -0.243 NA ATOM 45 C LIG 1 -4.071 4.471 0.942 0.00 0.00 +0.126 A BRANCH 40 46 ATOM 46 C LIG 1 -4.981 2.665 -2.270 0.00 0.00 +0.418 C ATOM 47 F LIG 1 -3.761 2.572 -2.857 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.354 1.399 -1.942 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.836 3.053 -3.257 0.00 0.00 -0.166 F ENDBRANCH 40 46 ENDBRANCH 37 39 ENDBRANCH 2 35 TORSDOF 10