REMARK Name = BDB018079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.687 -0.046 -0.016 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.315 -1.394 0.115 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.887 -2.293 0.712 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.019 -1.597 -0.566 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.209 -1.451 0.388 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.297 -0.807 -0.511 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.285 0.047 0.258 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.577 -0.451 0.069 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.690 0.117 0.652 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.481 1.231 1.464 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.190 1.747 1.675 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.827 1.990 2.223 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.553 -1.561 -0.760 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.354 -2.102 -1.052 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.078 1.153 1.069 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.564 -0.153 -1.621 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.259 -1.871 -1.164 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.960 -2.797 -1.904 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.135 -0.377 -1.471 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.689 0.693 -0.755 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.612 -2.679 1.183 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.135 -2.514 2.477 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.248 -1.273 2.978 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.535 -3.606 3.248 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.180 -3.374 4.827 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.421 -4.895 2.737 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.908 -5.083 1.455 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.508 -3.985 0.684 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 33 ATOM 29 C LIG 1 5.073 1.845 1.743 0.00 0.00 +0.083 A ATOM 30 C LIG 1 4.098 2.584 1.078 0.00 0.00 +0.147 A ATOM 31 F LIG 1 4.231 3.916 0.978 0.00 0.00 -0.203 F ATOM 32 C LIG 1 2.987 1.970 0.500 0.00 0.00 +0.063 A ATOM 33 C LIG 1 2.822 0.579 0.573 0.00 0.00 +0.039 A ATOM 34 C LIG 1 3.813 -0.156 1.242 0.00 0.00 +0.025 A ATOM 35 C LIG 1 4.929 0.467 1.822 0.00 0.00 +0.029 A BRANCH 29 36 ATOM 36 N LIG 1 6.202 2.514 2.307 0.00 0.00 -0.218 N ATOM 37 H LIG 1 6.062 3.502 2.525 0.00 0.00 +0.173 HD BRANCH 36 39 ATOM 38 C LIG 1 7.535 2.866 -0.020 0.00 0.00 +0.218 C ATOM 39 S LIG 1 7.725 2.240 1.638 0.00 0.00 +0.040 S ATOM 40 O LIG 1 8.628 3.131 2.334 0.00 0.00 -0.155 OA ATOM 41 O LIG 1 7.977 0.818 1.566 0.00 0.00 -0.155 OA ENDBRANCH 36 39 ENDBRANCH 29 36 ENDBRANCH 1 33 BRANCH 16 42 ATOM 42 C LIG 1 -2.041 1.105 -2.157 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -1.462 1.341 -3.524 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.879 0.478 -4.690 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -2.318 1.914 -4.627 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 6