REMARK Name = BDB029229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.679 4.199 0.748 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.140 3.075 0.014 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.791 1.842 0.144 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.789 1.664 0.834 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.166 0.786 -0.626 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.418 -0.604 -0.785 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.444 -1.082 -1.648 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.615 -0.039 -1.988 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.055 1.102 -1.376 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.444 2.302 -1.486 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.016 3.234 -0.785 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.445 -1.456 -0.209 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.113 -2.655 0.431 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -2.832 -3.046 0.533 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.107 -3.462 0.975 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.782 -4.618 1.575 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.448 -3.098 0.891 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.798 -1.902 0.263 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.795 -1.083 -0.287 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.210 -1.458 0.187 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.965 -1.487 1.148 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.629 -0.997 -1.032 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.106 -1.158 -1.880 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.618 -0.799 -1.114 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.399 -3.944 1.393 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.948 -4.666 1.869 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.426 -0.143 -2.820 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.900 -0.045 -2.076 0.00 0.00 +0.237 C ATOM 29 N LIG 1 0.861 -0.313 -0.720 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.050 -0.461 -0.292 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.926 0.197 -2.713 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 1.933 -0.320 0.209 0.00 0.00 +0.057 A ATOM 33 C LIG 1 1.636 -0.518 1.558 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 0.018 -0.737 2.117 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.680 -0.528 2.461 0.00 0.00 +0.134 A ATOM 36 N LIG 1 3.977 -0.355 2.116 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 4.281 -0.158 0.813 0.00 0.00 +0.124 A ATOM 38 C LIG 1 3.272 -0.144 -0.153 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 5.600 0.004 0.487 0.00 0.00 -0.306 N ATOM 40 C LIG 1 6.101 0.424 -0.823 0.00 0.00 +0.143 C ATOM 41 C LIG 1 7.555 0.620 -0.565 0.00 0.00 -0.007 A ATOM 42 C LIG 1 7.857 0.412 0.780 0.00 0.00 -0.023 A ATOM 43 C LIG 1 9.154 0.550 1.234 0.00 0.00 +0.025 A ATOM 44 C LIG 1 10.107 0.898 0.288 0.00 0.00 +0.111 A ATOM 45 N LIG 1 9.843 1.107 -1.030 0.00 0.00 -0.263 NA ATOM 46 C LIG 1 8.560 0.964 -1.435 0.00 0.00 +0.116 A ATOM 47 C LIG 1 6.618 0.058 1.542 0.00 0.00 +0.142 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7