REMARK Name = BDB019948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.465 -0.790 1.092 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.179 -0.509 0.618 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.227 0.818 0.434 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.657 1.866 0.703 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.948 1.600 1.187 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.342 0.265 1.376 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -2.320 -4.266 0.831 0.00 0.00 -0.271 N ATOM 8 N LIG 1 -2.686 -4.132 2.118 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 -2.425 -2.840 2.412 0.00 0.00 +0.173 A ATOM 10 C LIG 1 -1.887 -2.164 1.276 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -1.826 -3.119 0.285 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 -2.673 -2.251 3.775 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -1.594 -1.553 4.229 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -3.717 -1.375 3.763 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.956 -3.178 4.729 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 -3.868 -5.761 -0.367 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -2.464 -5.549 0.170 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 1.583 1.135 -0.083 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.600 0.340 0.397 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.418 -0.324 1.134 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.747 2.058 -0.869 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 3.959 0.486 -0.079 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 4.188 -0.330 -1.343 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.817 -1.686 -1.421 0.00 0.00 +0.028 A ATOM 25 C LIG 1 4.031 -2.412 -2.594 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 3.557 -4.066 -2.659 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 4.620 -1.796 -3.694 0.00 0.00 +0.142 A ATOM 28 F LIG 1 4.834 -2.478 -4.829 0.00 0.00 -0.204 F ATOM 29 C LIG 1 4.997 -0.458 -3.636 0.00 0.00 +0.040 A ATOM 30 C LIG 1 4.781 0.272 -2.465 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.909 0.037 1.005 0.00 0.00 +0.014 C ATOM 32 C LIG 1 5.209 0.948 2.171 0.00 0.00 +0.006 C ATOM 33 C LIG 1 6.271 0.672 1.144 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 -2.907 2.738 1.474 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -3.391 3.336 0.249 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -2.873 4.518 -0.285 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -1.970 5.265 0.240 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 -1.790 6.055 -0.381 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -3.554 4.675 -1.498 0.00 0.00 -0.320 N ATOM 40 C LIG 1 -3.256 5.683 -2.485 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -4.411 3.598 -1.691 0.00 0.00 +0.106 A ATOM 42 C LIG 1 -4.317 2.788 -0.628 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9