REMARK Name = BDB038137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.273 1.385 2.109 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.100 2.252 2.214 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -0.151 1.396 2.361 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.357 0.522 1.111 0.00 0.00 +0.127 C ATOM 5 F LIG 1 -0.870 -0.667 1.567 0.00 0.00 -0.240 F ATOM 6 C LIG 1 0.961 0.220 0.382 0.00 0.00 +0.061 C ATOM 7 C LIG 1 2.120 0.124 1.373 0.00 0.00 +0.111 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 4.827 0.214 4.356 0.00 0.00 +0.147 A ATOM 9 C LIG 1 4.736 1.110 5.409 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 5.718 1.022 6.817 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 3.806 2.105 5.265 0.00 0.00 +0.137 A ATOM 12 N LIG 1 3.000 2.218 4.193 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 3.120 1.308 3.212 0.00 0.00 +0.220 A ATOM 14 N LIG 1 4.039 0.327 3.262 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 5.785 -0.824 4.405 0.00 0.00 -0.298 N ATOM 16 H LIG 1 5.925 -1.177 5.345 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 9.437 -0.073 -0.477 0.00 0.00 +0.186 A ATOM 18 C LIG 1 10.367 -1.225 -0.202 0.00 0.00 +0.293 A ATOM 19 O LIG 1 11.299 -1.438 -0.979 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 10.114 -1.996 0.929 0.00 0.00 -0.308 N ATOM 21 C LIG 1 10.999 -3.115 1.209 0.00 0.00 +0.152 C ATOM 22 C LIG 1 9.011 -1.727 1.796 0.00 0.00 +0.052 A ATOM 23 C LIG 1 8.143 -0.668 1.495 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.058 -0.372 2.340 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.839 -1.096 3.516 0.00 0.00 +0.033 A ATOM 26 C LIG 1 7.690 -2.173 3.789 0.00 0.00 +0.025 A ATOM 27 C LIG 1 8.767 -2.484 2.947 0.00 0.00 +0.028 A ATOM 28 C LIG 1 8.376 0.145 0.306 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 9.632 0.705 -1.608 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 10.817 1.498 -1.530 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 12.867 -0.190 -4.248 0.00 0.00 +0.128 C ATOM 32 N LIG 1 11.921 0.097 -3.200 0.00 0.00 -0.316 N ATOM 33 H LIG 1 11.725 -0.637 -2.516 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 11.652 1.391 -2.804 0.00 0.00 +0.250 C ATOM 35 O LIG 1 12.084 2.385 -3.388 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 4 36 ATOM 36 C LIG 1 -1.415 1.165 0.170 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 N LIG 1 -1.605 0.536 -1.155 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 -2.418 1.429 -2.029 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -3.363 0.684 -3.001 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -4.328 -0.147 -2.254 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -3.750 -0.865 -1.088 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -2.202 -0.819 -1.093 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -5.660 0.244 -2.109 0.00 0.00 +0.033 A ATOM 44 C LIG 1 -6.639 -0.717 -1.777 0.00 0.00 +0.069 A ATOM 45 C LIG 1 -8.003 -0.399 -1.650 0.00 0.00 +0.134 A ATOM 46 C LIG 1 -8.409 0.932 -1.855 0.00 0.00 +0.078 A ATOM 47 C LIG 1 -7.447 1.903 -2.162 0.00 0.00 +0.018 A ATOM 48 C LIG 1 -6.098 1.559 -2.296 0.00 0.00 +0.024 A BRANCH 46 49 ATOM 49 C LIG 1 -9.824 1.409 -1.756 0.00 0.00 +0.248 C ATOM 50 N LIG 1 -10.817 0.476 -1.932 0.00 0.00 -0.300 N ATOM 51 H LIG 1 -10.532 -0.501 -1.956 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -10.069 2.587 -1.522 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 -12.225 0.808 -1.762 0.00 0.00 +0.160 C ATOM 54 C LIG 1 -13.079 -0.258 -2.458 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -13.204 -0.318 -3.681 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.602 -1.246 -1.653 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -14.112 -1.978 -2.127 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.349 -1.463 -0.323 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -13.716 -2.496 0.232 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -12.528 -0.420 0.398 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.619 0.934 -0.290 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 46 49 BRANCH 45 62 ATOM 62 O LIG 1 -8.975 -1.319 -1.333 0.00 0.00 -0.494 OA ATOM 63 C LIG 1 -8.565 -2.657 -1.067 0.00 0.00 +0.277 C ENDBRANCH 45 62 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 12