REMARK Name = BDB057948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.160 -0.432 -0.528 0.00 0.00 +0.061 A ATOM 2 N LIG 1 1.028 -1.141 -0.616 0.00 0.00 -0.335 N ATOM 3 C LIG 1 0.919 -2.341 0.068 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.315 -2.329 0.718 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -0.676 -3.447 1.503 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.204 -4.525 1.628 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.433 -4.508 0.980 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.812 -3.420 0.191 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -0.975 -1.103 0.376 0.00 0.00 +0.015 A ENDROOT BRANCH 1 11 ATOM 10 CA LIG 1 -0.269 1.112 -2.661 0.00 0.00 +0.134 A ATOM 11 C LIG 1 -0.493 0.900 -1.306 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -1.079 2.088 -0.761 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.159 3.016 -1.800 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -1.683 4.306 -1.638 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -2.119 4.668 -0.362 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -2.018 3.789 0.710 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 -2.771 6.242 -0.111 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 -1.486 2.506 0.524 0.00 0.00 +0.012 A ATOM 19 N LIG 1 -0.624 2.421 -2.913 0.00 0.00 -0.348 N ATOM 20 H LIG 1 -0.539 2.859 -3.823 0.00 0.00 +0.166 HD BRANCH 10 22 ATOM 21 O LIG 1 0.708 0.720 -4.768 0.00 0.00 -0.243 OA ATOM 22 C LIG 1 0.194 0.286 -3.748 0.00 0.00 +0.354 C BRANCH 22 23 ATOM 23 OXT LIG 1 -0.034 -1.032 -3.559 0.00 0.00 -0.476 OA ATOM 24 HXT LIG 1 -0.578 -1.227 -2.772 0.00 0.00 +0.295 HD ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 11 BRANCH 9 25 ATOM 25 C LIG 1 -2.336 -0.735 0.746 0.00 0.00 -0.015 A ATOM 26 C LIG 1 -2.667 -0.590 2.102 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -3.969 -0.250 2.477 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -4.937 -0.067 1.497 0.00 0.00 +0.123 A ATOM 29 F LIG 1 -6.185 0.259 1.857 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -4.631 -0.223 0.150 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -3.330 -0.563 -0.227 0.00 0.00 +0.011 A ENDBRANCH 9 25 BRANCH 2 32 ATOM 32 C LIG 1 2.279 -0.665 -1.210 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 3.283 -0.228 -0.166 0.00 0.00 -0.028 A ATOM 34 C LIG 1 2.994 0.831 0.712 0.00 0.00 +0.007 A ATOM 35 C LIG 1 3.930 1.240 1.665 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.164 0.600 1.742 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 6.317 1.104 2.915 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 5.472 -0.442 0.872 0.00 0.00 +0.020 A ATOM 39 C LIG 1 4.537 -0.852 -0.082 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6