REMARK Name = BDB019243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.434 1.135 1.145 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.636 0.567 0.144 0.00 0.00 +0.044 A ATOM 3 C LIG 1 4.245 0.651 0.282 0.00 0.00 +0.090 A ATOM 4 N LIG 1 3.261 0.202 -0.561 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 2.122 0.511 0.019 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.749 0.221 -0.497 0.00 0.00 +0.082 C ATOM 7 C LIG 1 0.366 -1.269 -0.399 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.186 -1.218 -0.438 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -1.846 -2.359 0.307 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -2.627 -3.103 -0.582 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -3.345 -4.215 -0.196 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.265 -4.585 1.146 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -2.488 -3.852 2.060 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -4.139 -5.963 1.698 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -2.570 -2.555 -1.854 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -3.056 -2.896 -2.670 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -1.770 -2.727 1.642 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.549 0.149 -0.001 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -1.758 -1.425 -1.889 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -1.562 -0.737 -2.880 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.359 0.916 0.328 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -0.029 0.938 1.833 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.294 1.659 2.072 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.344 1.158 1.211 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.697 1.269 1.405 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.478 1.827 2.424 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.867 1.745 2.273 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 1.033 -2.244 -1.356 0.00 0.00 -0.004 A ATOM 29 C LIG 1 1.251 -3.568 -0.940 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.876 -3.932 0.297 0.00 0.00 -0.204 F ATOM 31 C LIG 1 1.845 -4.508 -1.783 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 2.090 -6.128 -1.253 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 2.239 -4.141 -3.066 0.00 0.00 +0.023 A ATOM 34 C LIG 1 2.034 -2.833 -3.499 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.435 -1.893 -2.653 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 8.488 0.041 0.661 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.902 1.054 0.994 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.511 2.235 1.232 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.901 2.992 1.317 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 18 40 ATOM 40 C LIG 1 -2.851 0.426 0.573 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.522 1.758 0.158 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.034 2.992 0.939 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.276 4.315 0.207 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -4.500 4.254 -0.695 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -4.356 3.182 -1.776 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -3.478 2.000 -1.358 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5