REMARK Name = BDB029021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.408 -1.327 -4.471 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -3.869 -1.186 -3.037 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -5.068 -0.500 -2.804 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -5.839 0.064 -3.901 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -5.590 -0.332 -1.508 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -6.660 0.214 -1.261 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -4.748 -0.894 -0.475 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -4.823 -0.941 0.943 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.720 -1.664 1.372 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -2.991 -2.033 0.267 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.604 -1.551 -0.858 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -3.119 -1.712 -2.108 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -5.791 -0.362 1.858 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -6.133 0.996 1.756 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -7.068 1.583 2.629 0.00 0.00 +0.081 A ATOM 16 C LIG 1 -7.659 0.784 3.613 0.00 0.00 +0.164 A ATOM 17 C LIG 1 -7.310 -0.564 3.712 0.00 0.00 +0.166 A ATOM 18 F LIG 1 -7.885 -1.315 4.665 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -6.385 -1.144 2.851 0.00 0.00 +0.050 A BRANCH 15 20 ATOM 20 C LIG 1 -7.354 3.036 2.439 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.749 3.713 1.614 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.316 3.603 3.221 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.509 4.588 3.117 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.795 3.064 3.935 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -8.582 1.279 4.502 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.837 0.537 5.087 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -1.782 -2.836 0.280 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -0.519 -2.001 0.342 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -0.353 -1.137 -0.726 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -1.140 -1.052 -1.373 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 0.273 -2.154 1.269 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 0.737 -0.263 -0.976 0.00 0.00 +0.057 A ATOM 33 C LIG 1 0.629 0.673 -2.006 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -0.787 0.827 -2.973 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 1.700 1.514 -2.241 0.00 0.00 +0.134 A ATOM 36 N LIG 1 2.861 1.471 -1.549 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 2.996 0.551 -0.569 0.00 0.00 +0.123 A ATOM 38 C LIG 1 1.933 -0.303 -0.251 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 4.202 0.485 0.123 0.00 0.00 -0.312 N ATOM 40 C LIG 1 5.161 1.560 -0.154 0.00 0.00 +0.128 C ATOM 41 C LIG 1 6.515 1.396 0.614 0.00 0.00 +0.032 C ATOM 42 C LIG 1 7.392 2.607 0.194 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.281 1.551 2.136 0.00 0.00 +0.029 C ATOM 44 N LIG 1 7.161 0.059 0.423 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 8.466 0.063 -0.230 0.00 0.00 +0.106 C ATOM 46 C LIG 1 6.239 -1.028 -0.023 0.00 0.00 +0.032 C ATOM 47 C LIG 1 6.721 -2.350 0.629 0.00 0.00 +0.029 C ATOM 48 C LIG 1 6.238 -1.239 -1.558 0.00 0.00 +0.029 C ATOM 49 C LIG 1 4.756 -0.833 0.454 0.00 0.00 +0.128 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7