REMARK Name = BDB018952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.083 -1.725 -0.589 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.110 -1.018 -0.282 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.337 -1.322 -0.897 0.00 0.00 -0.025 A ATOM 4 C LIG 1 3.496 -0.594 -0.572 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.472 0.425 0.390 0.00 0.00 -0.006 A ATOM 6 C LIG 1 2.265 0.728 1.036 0.00 0.00 +0.027 A ATOM 7 C LIG 1 2.439 -2.411 -1.931 0.00 0.00 +0.038 C ATOM 8 C LIG 1 1.287 -3.390 -1.801 0.00 0.00 +0.024 C ATOM 9 C LIG 1 1.116 -0.020 0.711 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -0.022 -2.616 -1.766 0.00 0.00 +0.111 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 -3.678 1.864 -0.714 0.00 0.00 +0.062 A ATOM 12 C LIG 1 -3.050 0.582 -0.538 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -4.026 -0.316 -0.095 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -3.757 -1.664 0.223 0.00 0.00 -0.019 A ATOM 15 C LIG 1 -2.416 -2.075 0.054 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -1.408 -1.226 -0.419 0.00 0.00 +0.035 A ATOM 17 N LIG 1 -5.213 0.383 -0.058 0.00 0.00 -0.360 N ATOM 18 H LIG 1 -6.104 -0.011 0.211 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 -1.737 0.101 -0.729 0.00 0.00 +0.034 A ATOM 20 C LIG 1 -5.022 1.678 -0.445 0.00 0.00 +0.096 A BRANCH 11 24 ATOM 21 C LIG 1 -1.160 4.617 -0.858 0.00 0.00 +0.128 C ATOM 22 N LIG 1 -1.799 3.337 -0.703 0.00 0.00 -0.314 N ATOM 23 H LIG 1 -1.446 2.712 0.011 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -3.105 3.149 -1.104 0.00 0.00 +0.246 C ATOM 25 O LIG 1 -3.756 4.011 -1.686 0.00 0.00 -0.270 OA ENDBRANCH 11 24 BRANCH 14 26 ATOM 26 C LIG 1 -4.811 -2.636 0.723 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -4.987 -3.821 -0.230 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -4.505 -3.115 2.145 0.00 0.00 +0.012 C ENDBRANCH 14 26 ENDBRANCH 1 16 BRANCH 5 29 ATOM 29 C LIG 1 4.704 1.122 0.695 0.00 0.00 +0.020 A ATOM 30 C LIG 1 5.446 1.830 -0.226 0.00 0.00 +0.116 A ATOM 31 N LIG 1 6.516 2.332 0.457 0.00 0.00 -0.274 N ATOM 32 C LIG 1 7.584 3.144 -0.074 0.00 0.00 +0.172 C ATOM 33 N LIG 1 6.519 2.007 1.762 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 5.422 1.257 1.903 0.00 0.00 +0.142 A ENDBRANCH 5 29 BRANCH 6 35 ATOM 35 C LIG 1 2.154 1.814 2.074 0.00 0.00 +0.372 C ATOM 36 F LIG 1 0.874 2.266 2.235 0.00 0.00 -0.204 F ATOM 37 F LIG 1 2.555 1.398 3.307 0.00 0.00 -0.204 F ENDBRANCH 6 35 TORSDOF 5