REMARK Name = BDB019641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.198 0.361 -1.561 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.113 1.745 -1.369 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.089 2.334 -0.946 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.211 1.514 -0.737 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.147 0.129 -0.950 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.932 -0.439 -1.359 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.175 3.783 -0.740 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.976 4.392 0.512 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -0.665 3.581 1.739 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -1.047 5.735 0.701 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -1.326 6.500 -0.373 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -1.397 7.826 -0.188 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -1.539 6.001 -1.642 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -1.461 4.624 -1.826 0.00 0.00 +0.014 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.632 0.317 -1.626 0.00 0.00 -0.307 N ATOM 16 H LIG 1 2.602 1.025 -0.906 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 1.458 -0.297 -2.003 0.00 0.00 +0.244 C ATOM 18 O LIG 1 1.409 -1.343 -2.641 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.916 -0.305 -1.866 0.00 0.00 +0.139 C BRANCH 19 26 ATOM 20 C LIG 1 6.682 -0.365 2.350 0.00 0.00 +0.045 C ATOM 21 C LIG 1 5.725 -1.061 1.424 0.00 0.00 -0.032 A ATOM 22 C LIG 1 5.249 -2.354 1.687 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 5.735 -3.228 3.096 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 4.357 -2.975 0.809 0.00 0.00 +0.020 A ATOM 25 C LIG 1 3.933 -2.314 -0.343 0.00 0.00 +0.006 A ATOM 26 C LIG 1 4.399 -1.026 -0.633 0.00 0.00 -0.030 A ATOM 27 C LIG 1 5.288 -0.406 0.259 0.00 0.00 +0.010 A ENDBRANCH 19 26 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 -3.351 -0.749 -0.713 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -3.208 -1.413 0.573 0.00 0.00 -0.315 N ATOM 30 H LIG 1 -3.108 -0.713 1.305 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.134 -2.317 0.968 0.00 0.00 +0.175 C ATOM 32 N LIG 1 -4.368 -3.431 0.207 0.00 0.00 -0.299 N ATOM 33 C LIG 1 -3.285 -4.190 -0.396 0.00 0.00 +0.132 C ATOM 34 C LIG 1 -5.365 -4.218 0.946 0.00 0.00 +0.205 C ATOM 35 C LIG 1 -5.643 -3.300 2.136 0.00 0.00 +0.256 C ATOM 36 O LIG 1 -6.460 -3.533 3.016 0.00 0.00 -0.272 OA ATOM 37 N LIG 1 -4.824 -2.188 2.063 0.00 0.00 -0.150 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 7