REMARK Name = BDB008068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.040 -0.640 0.232 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.158 0.777 0.779 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.822 1.853 0.079 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.729 2.997 0.866 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.274 4.232 0.492 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.937 4.298 -0.735 0.00 0.00 +0.043 A ATOM 7 C LIG 1 2.046 3.180 -1.555 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 2.623 5.793 -1.243 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.038 2.649 1.994 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.185 3.274 2.760 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 1.491 1.956 -1.161 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.333 1.323 1.970 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -1.079 0.731 3.050 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -1.412 -0.431 3.189 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.398 1.656 3.979 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.881 1.128 4.652 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -2.422 -0.520 0.026 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.236 0.456 -0.168 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.346 -1.319 0.388 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -1.463 -2.503 0.700 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -4.266 -1.301 1.488 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -3.831 -0.942 0.059 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -4.075 -2.130 -0.884 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -4.690 0.241 -0.427 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 1.174 -1.482 0.647 0.00 0.00 -0.284 N ATOM 26 C LIG 1 1.508 -1.683 1.969 0.00 0.00 +0.329 C ATOM 27 O LIG 1 2.391 -2.431 2.372 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 1.744 -2.386 -0.344 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 C LIG 1 2.792 -1.711 -1.192 0.00 0.00 +0.008 A ATOM 30 C LIG 1 2.619 -1.584 -2.576 0.00 0.00 +0.131 A ATOM 31 F LIG 1 1.497 -2.038 -3.151 0.00 0.00 -0.205 F ATOM 32 C LIG 1 3.576 -0.969 -3.377 0.00 0.00 +0.080 A ATOM 33 C LIG 1 4.731 -0.473 -2.785 0.00 0.00 +0.161 A ATOM 34 F LIG 1 5.652 0.127 -3.550 0.00 0.00 -0.202 F ATOM 35 C LIG 1 4.928 -0.592 -1.414 0.00 0.00 +0.159 A ATOM 36 F LIG 1 6.045 -0.111 -0.851 0.00 0.00 -0.202 F ATOM 37 C LIG 1 3.970 -1.210 -0.615 0.00 0.00 +0.049 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 8