REMARK Name = BDB023785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.644 -0.512 -1.169 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -2.752 0.543 -0.223 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.755 1.462 -0.497 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.466 2.614 0.165 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -2.305 2.841 1.130 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -2.278 4.027 2.047 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -3.678 3.998 2.658 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -4.061 2.528 2.646 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -3.366 2.012 1.499 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -1.057 1.012 -1.585 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.640 0.797 0.897 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -4.518 0.025 1.266 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -1.585 -0.187 -2.001 0.00 0.00 +0.097 A ENDROOT BRANCH 1 20 ATOM 14 C LIG 1 -5.633 -2.759 -1.563 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -5.027 -4.018 -1.645 0.00 0.00 +0.167 A ATOM 16 C LIG 1 -3.639 -4.116 -1.553 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -3.046 -5.319 -1.623 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -2.854 -2.977 -1.400 0.00 0.00 +0.170 A ATOM 19 F LIG 1 -1.521 -3.115 -1.306 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -3.444 -1.711 -1.336 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -4.840 -1.609 -1.426 0.00 0.00 +0.028 A BRANCH 14 25 ATOM 22 N LIG 1 -7.868 -3.575 -1.084 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.848 -3.331 -0.981 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.484 -4.134 -0.328 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 -7.103 -2.574 -1.623 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -7.611 -1.576 -2.113 0.00 0.00 -0.270 OA ENDBRANCH 14 25 BRANCH 15 27 ATOM 27 O LIG 1 -5.735 -5.175 -1.835 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -6.647 -4.952 -2.105 0.00 0.00 +0.292 HD ENDBRANCH 15 27 ENDBRANCH 1 20 BRANCH 10 29 ATOM 29 C LIG 1 0.049 1.709 -2.216 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 1.391 1.295 -1.646 0.00 0.00 +0.237 C ATOM 31 N LIG 1 1.542 1.571 -0.297 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.739 1.989 0.178 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 2.246 0.802 -2.381 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 2.660 1.300 0.533 0.00 0.00 +0.054 A ATOM 35 C LIG 1 2.578 1.628 1.897 0.00 0.00 +0.065 A ATOM 36 CL LIG 1 1.154 2.343 2.568 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 3.646 1.388 2.754 0.00 0.00 +0.062 A ATOM 38 C LIG 1 4.807 0.809 2.253 0.00 0.00 +0.146 A ATOM 39 F LIG 1 5.826 0.634 3.110 0.00 0.00 -0.204 F ATOM 40 C LIG 1 4.945 0.444 0.899 0.00 0.00 +0.067 A ATOM 41 C LIG 1 3.846 0.716 0.058 0.00 0.00 +0.050 A BRANCH 40 42 ATOM 42 N LIG 1 6.142 -0.126 0.426 0.00 0.00 -0.323 N ATOM 43 C LIG 1 6.369 -0.197 -1.036 0.00 0.00 +0.133 C ATOM 44 C LIG 1 7.820 -0.618 -1.319 0.00 0.00 +0.178 C ATOM 45 O LIG 1 8.131 -1.877 -0.700 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 7.961 -1.779 0.723 0.00 0.00 +0.178 C ATOM 47 C LIG 1 6.520 -1.395 1.099 0.00 0.00 +0.133 C ENDBRANCH 40 42 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7