REMARK Name = BDB023756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.494 -1.094 -0.747 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.758 -1.308 0.579 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.629 -0.321 1.003 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.096 -0.347 2.376 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.508 -1.375 3.092 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -3.804 -1.683 4.464 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -2.674 -2.614 4.870 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.303 -3.337 3.578 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.645 -2.319 2.531 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -4.934 0.423 2.831 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.882 0.537 -0.100 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.229 -2.332 1.301 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.174 0.023 -1.174 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.687 1.739 -0.180 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.443 2.820 0.674 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -3.426 2.782 1.550 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.232 3.962 0.602 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -4.984 5.006 1.408 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -6.273 4.053 -0.320 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -6.526 2.983 -1.179 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -5.733 1.825 -1.111 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -7.644 3.023 -2.147 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.788 3.300 -1.822 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -7.322 2.703 -3.439 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -6.365 2.708 -3.765 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.053 2.855 -4.123 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -6.998 5.211 -0.395 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -6.729 5.786 0.346 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.635 -1.926 -1.571 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.393 -1.484 -0.295 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.196 -1.795 0.480 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.193 -1.458 -1.550 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.365 -1.137 -2.597 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.934 -0.243 -0.461 0.00 0.00 +0.126 A ATOM 35 N LIG 1 4.303 -0.329 0.828 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 3.396 -0.782 1.719 0.00 0.00 +0.235 A ATOM 37 F LIG 1 3.801 -0.850 2.998 0.00 0.00 -0.182 F ATOM 38 C LIG 1 2.105 -1.170 1.395 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 1.035 -1.727 2.630 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.710 -1.088 0.059 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.642 -0.609 -0.865 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 5.779 2.077 0.027 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.045 0.964 -0.987 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.837 0.222 -1.432 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.141 -0.847 -2.426 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.654 -0.982 -2.734 0.00 0.00 +0.103 C ATOM 47 N LIG 1 7.468 -1.098 -1.512 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 8.889 -1.211 -1.816 0.00 0.00 +0.105 C ATOM 49 C LIG 1 7.191 0.007 -0.558 0.00 0.00 +0.106 C ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7