REMARK Name = BDB019236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.342 -0.811 0.543 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.254 -0.328 1.287 0.00 0.00 +0.044 A ATOM 3 C LIG 1 3.957 -0.611 0.839 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.751 -0.254 1.388 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.830 -0.767 0.600 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.345 -0.647 0.759 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.146 0.804 0.584 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.628 0.631 0.160 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.099 1.740 -0.765 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.164 2.421 -0.169 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -3.795 3.491 -0.767 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.325 3.885 -2.019 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -2.255 3.216 -2.639 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -4.066 5.215 -2.822 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.469 1.860 1.060 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.212 2.148 1.680 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -1.632 2.132 -2.011 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.737 -0.746 -0.361 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -2.644 0.777 1.352 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.747 0.081 2.349 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.444 -1.419 -0.324 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.284 -1.460 -1.678 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.667 -2.080 -1.509 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.413 -1.427 -0.455 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.775 -1.354 -0.324 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.840 -1.849 -1.083 0.00 0.00 +0.029 A ATOM 27 C LIG 1 6.132 -1.561 -0.624 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 0.128 1.817 1.686 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.181 1.493 3.049 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.035 0.232 3.450 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.435 2.470 4.016 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.489 2.059 5.689 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.638 3.796 3.638 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.585 4.143 2.291 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.332 3.164 1.326 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 7.979 0.160 2.020 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.705 -0.499 1.035 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.673 -1.028 0.265 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.500 -0.747 0.711 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 18 40 ATOM 40 C LIG 1 -2.735 -1.078 -1.359 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.122 -2.554 -1.298 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -4.391 -2.952 -2.100 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.708 -3.945 -0.963 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -3.885 -3.033 -0.032 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5