REMARK Name = BDB042060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.205 -1.365 0.239 0.00 0.00 -0.285 NA ATOM 2 C LIG 1 -1.367 -2.320 0.310 0.00 0.00 +0.176 C ATOM 3 C LIG 1 -2.700 -1.621 0.692 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -3.055 -0.485 -0.189 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -1.924 0.472 -0.216 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -0.585 -0.203 -0.596 0.00 0.00 +0.100 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.576 -3.197 -0.953 0.00 0.00 +0.406 C ATOM 8 F LIG 1 -1.937 -2.501 -2.051 0.00 0.00 -0.169 F ATOM 9 F LIG 1 -2.533 -4.133 -0.731 0.00 0.00 -0.169 F ATOM 10 F LIG 1 -0.441 -3.875 -1.259 0.00 0.00 -0.169 F ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 C LIG 1 0.240 -0.965 1.586 0.00 0.00 +0.123 C BRANCH 11 18 ATOM 12 N LIG 1 6.051 0.622 0.692 0.00 0.00 -0.282 N ATOM 13 C LIG 1 5.383 1.531 1.504 0.00 0.00 +0.248 C ATOM 14 O LIG 1 5.820 2.531 2.040 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 4.001 1.062 1.632 0.00 0.00 +0.044 A ATOM 16 C LIG 1 3.902 -0.169 0.988 0.00 0.00 -0.018 A ATOM 17 C LIG 1 2.696 -0.847 0.959 0.00 0.00 +0.013 A ATOM 18 C LIG 1 1.578 -0.258 1.581 0.00 0.00 +0.002 A ATOM 19 C LIG 1 1.720 0.987 2.229 0.00 0.00 +0.129 A ATOM 20 F LIG 1 0.659 1.545 2.831 0.00 0.00 -0.205 F ATOM 21 C LIG 1 2.934 1.665 2.264 0.00 0.00 +0.052 A ATOM 22 C LIG 1 5.231 -0.562 0.435 0.00 0.00 +0.144 C BRANCH 12 29 ATOM 23 O LIG 1 8.054 0.939 -3.566 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 8.005 0.903 -2.340 0.00 0.00 +0.219 C ATOM 25 N LIG 1 8.276 -0.257 -1.661 0.00 0.00 -0.255 N ATOM 26 H LIG 1 8.519 -1.052 -2.237 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 8.012 -0.533 -0.340 0.00 0.00 +0.240 C ATOM 28 O LIG 1 8.049 -1.694 0.066 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 7.509 0.634 0.525 0.00 0.00 +0.163 C ATOM 30 C LIG 1 8.040 1.944 -0.070 0.00 0.00 +0.041 C ATOM 31 C LIG 1 7.582 2.092 -1.513 0.00 0.00 +0.098 C ENDBRANCH 12 29 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 4 32 ATOM 32 C LIG 1 -4.323 0.180 0.246 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -4.705 1.393 -0.612 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.088 2.596 0.006 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -5.452 3.706 -0.759 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.443 3.630 -2.150 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.072 2.444 -2.779 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.708 1.333 -2.017 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -5.518 -0.779 0.333 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -6.369 -0.737 1.451 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.468 -1.594 1.544 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.736 -2.500 0.520 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.908 -2.549 -0.600 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.810 -1.693 -0.695 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 4 32 TORSDOF 7