REMARK Name = BDB042419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.996 0.387 -0.227 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -1.938 -0.654 -0.278 0.00 0.00 +0.154 A ATOM 3 F LIG 1 -1.507 -1.922 -0.410 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -3.320 -0.405 -0.237 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -3.791 0.929 -0.180 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -2.861 1.971 -0.120 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -1.487 1.703 -0.141 0.00 0.00 +0.013 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -5.193 1.137 -0.127 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -5.664 1.462 1.246 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -6.212 2.903 1.359 0.00 0.00 +0.103 C ATOM 11 N LIG 1 -7.266 3.261 0.385 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -8.604 3.137 0.957 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -7.155 2.464 -0.858 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -5.704 2.048 -1.182 0.00 0.00 +0.120 C ENDBRANCH 5 8 BRANCH 1 18 ATOM 15 C LIG 1 3.257 -0.366 -0.311 0.00 0.00 +0.033 A ATOM 16 C LIG 1 2.693 0.611 -1.127 0.00 0.00 +0.024 A ATOM 17 C LIG 1 1.311 0.851 -1.101 0.00 0.00 +0.010 A ATOM 18 C LIG 1 0.456 0.125 -0.258 0.00 0.00 -0.015 A ATOM 19 C LIG 1 1.038 -0.855 0.560 0.00 0.00 +0.010 A ATOM 20 C LIG 1 2.416 -1.099 0.534 0.00 0.00 +0.024 A BRANCH 15 22 ATOM 21 C LIG 1 5.650 -0.094 -1.016 0.00 0.00 +0.220 C ATOM 22 N LIG 1 4.632 -0.675 -0.276 0.00 0.00 -0.285 N ATOM 23 H LIG 1 4.894 -1.425 0.350 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 5.520 0.799 -1.846 0.00 0.00 -0.275 OA BRANCH 21 29 ATOM 25 C LIG 1 10.219 1.011 0.195 0.00 0.00 +0.104 C ATOM 26 N LIG 1 9.870 -0.402 0.063 0.00 0.00 -0.305 NA ATOM 27 C LIG 1 9.469 -0.749 -1.305 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.082 -0.238 -1.694 0.00 0.00 +0.028 C ATOM 29 C LIG 1 7.019 -0.695 -0.688 0.00 0.00 +0.078 C ATOM 30 C LIG 1 7.447 -0.323 0.736 0.00 0.00 +0.028 C ATOM 31 C LIG 1 8.861 -0.820 1.041 0.00 0.00 +0.085 C ENDBRANCH 21 29 ENDBRANCH 15 22 ENDBRANCH 1 18 BRANCH 4 32 ATOM 32 N LIG 1 -4.294 -1.445 -0.293 0.00 0.00 -0.294 N ATOM 33 H LIG 1 -5.202 -0.978 -0.260 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.325 -2.568 0.581 0.00 0.00 +0.149 A ATOM 35 C LIG 1 -5.275 -3.564 0.327 0.00 0.00 +0.103 A ATOM 36 C LIG 1 -5.217 -4.623 1.226 0.00 0.00 +0.155 A ATOM 37 CL LIG 1 -6.266 -5.985 1.065 0.00 0.00 -0.060 Cl ATOM 38 N LIG 1 -4.407 -4.710 2.296 0.00 0.00 -0.222 NA ATOM 39 C LIG 1 -3.570 -3.683 2.439 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -3.493 -2.611 1.643 0.00 0.00 -0.219 NA BRANCH 35 41 ATOM 41 N LIG 1 -6.049 -3.585 -0.849 0.00 0.00 -0.353 N ATOM 42 H LIG 1 -6.138 -2.692 -1.322 0.00 0.00 +0.143 HD ATOM 43 H LIG 1 -6.899 -4.140 -0.795 0.00 0.00 +0.143 HD ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 7