REMARK Name = BDB023836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.401 -1.418 1.275 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.051 -0.215 1.337 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.012 -0.200 0.341 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.840 0.984 0.193 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.519 1.948 1.132 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.199 3.207 1.269 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.244 4.036 2.112 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.520 3.009 2.979 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.530 1.792 2.104 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.710 1.114 -0.659 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.942 -1.440 -0.347 0.00 0.00 +0.014 A ATOM 12 N LIG 1 -2.759 0.755 2.243 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.927 -2.169 0.251 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.736 -1.953 -1.447 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -6.134 -2.009 -1.341 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -6.926 -2.505 -2.392 0.00 0.00 +0.081 A ATOM 17 C LIG 1 -6.292 -2.942 -3.560 0.00 0.00 +0.164 A ATOM 18 C LIG 1 -4.900 -2.883 -3.656 0.00 0.00 +0.166 A ATOM 19 F LIG 1 -4.310 -3.310 -4.783 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -4.117 -2.399 -2.616 0.00 0.00 +0.050 A BRANCH 16 21 ATOM 21 C LIG 1 -8.402 -2.540 -2.172 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -8.900 -2.258 -1.088 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -9.193 -2.907 -3.220 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -10.189 -2.978 -3.075 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -8.788 -3.209 -4.100 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 -6.993 -3.439 -4.631 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -6.334 -3.671 -5.317 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 -1.336 -1.838 2.168 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 0.214 -0.075 1.511 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.583 0.519 1.753 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 0.034 -1.442 1.652 0.00 0.00 +0.237 C ATOM 32 O LIG 1 0.883 -2.303 1.434 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 3.644 0.678 0.180 0.00 0.00 +0.126 A ATOM 34 N LIG 1 3.608 2.019 0.103 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 2.473 2.645 0.478 0.00 0.00 +0.235 A ATOM 36 F LIG 1 2.473 3.985 0.381 0.00 0.00 -0.182 F ATOM 37 C LIG 1 1.338 2.000 0.944 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 -0.057 2.916 1.384 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 1.364 0.607 1.033 0.00 0.00 +0.060 A ATOM 40 C LIG 1 2.533 -0.046 0.635 0.00 0.00 +0.068 A BRANCH 33 45 ATOM 41 N LIG 1 7.361 0.806 0.992 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 6.791 1.517 -0.176 0.00 0.00 +0.106 C ATOM 43 C LIG 1 5.819 0.661 -1.032 0.00 0.00 +0.086 C ATOM 44 C LIG 1 5.259 1.413 -2.240 0.00 0.00 +0.029 C ATOM 45 N LIG 1 4.800 -0.027 -0.196 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.387 -0.737 0.978 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.928 -0.596 1.069 0.00 0.00 +0.103 C BRANCH 41 49 ATOM 48 C LIG 1 9.708 0.328 0.169 0.00 0.00 +0.020 C ATOM 49 C LIG 1 8.794 1.015 1.180 0.00 0.00 +0.081 C ENDBRANCH 41 49 ENDBRANCH 33 45 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 8