REMARK Name = BDB060826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.095 -2.483 0.303 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 -0.078 -1.733 1.582 0.00 0.00 +0.104 C ATOM 3 C LIG 1 0.855 -2.336 2.649 0.00 0.00 +0.123 C ATOM 4 N LIG 1 2.242 -2.383 2.175 0.00 0.00 -0.295 N ATOM 5 C LIG 1 3.263 -2.063 3.062 0.00 0.00 +0.249 C ATOM 6 O LIG 1 3.073 -1.724 4.228 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 2.413 -2.619 0.737 0.00 0.00 +0.123 C ATOM 8 C LIG 1 1.159 -3.232 0.087 0.00 0.00 +0.104 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.654 -2.042 2.582 0.00 0.00 +0.072 A ATOM 10 C LIG 1 5.312 -3.215 2.227 0.00 0.00 +0.135 A ATOM 11 F LIG 1 4.686 -4.400 2.279 0.00 0.00 -0.205 F ATOM 12 C LIG 1 6.636 -3.173 1.800 0.00 0.00 +0.039 A ATOM 13 C LIG 1 7.309 -1.950 1.742 0.00 0.00 +0.007 A ATOM 14 C LIG 1 6.665 -0.758 2.120 0.00 0.00 -0.041 A ATOM 15 C LIG 1 5.334 -0.818 2.559 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 7.409 0.558 2.083 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 7.894 0.924 0.685 0.00 0.00 +0.074 A ATOM 18 C LIG 1 6.961 1.543 -0.293 0.00 0.00 +0.011 A ATOM 19 C LIG 1 7.463 1.814 -1.565 0.00 0.00 +0.050 A ATOM 20 C LIG 1 6.647 2.389 -2.548 0.00 0.00 +0.014 A ATOM 21 C LIG 1 5.320 2.698 -2.255 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.812 2.435 -0.983 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.868 1.495 -1.868 0.00 0.00 +0.272 A ATOM 24 O LIG 1 9.349 1.716 -2.973 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 9.597 0.945 -0.842 0.00 0.00 -0.242 N ATOM 26 H LIG 1 10.571 0.725 -1.029 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 5.628 1.861 -0.002 0.00 0.00 +0.010 A ATOM 28 N LIG 1 9.135 0.652 0.403 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 -0.413 -1.610 -0.837 0.00 0.00 +0.127 C BRANCH 29 35 ATOM 30 C LIG 1 -6.355 -0.481 -0.439 0.00 0.00 +0.165 A ATOM 31 N LIG 1 -5.415 -1.429 -0.480 0.00 0.00 -0.226 NA ATOM 32 C LIG 1 -4.150 -0.970 -0.619 0.00 0.00 +0.084 A ATOM 33 C LIG 1 -3.841 0.380 -0.745 0.00 0.00 +0.078 A ATOM 34 S LIG 1 -2.131 0.593 -0.858 0.00 0.00 -0.087 S ATOM 35 C LIG 1 -1.821 -1.085 -0.771 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.884 1.326 -0.734 0.00 0.00 +0.140 A ATOM 37 C LIG 1 -2.994 -1.801 -0.651 0.00 0.00 +0.041 A ATOM 38 N LIG 1 -6.139 0.843 -0.551 0.00 0.00 -0.211 NA BRANCH 30 42 ATOM 39 C LIG 1 -10.334 -1.729 0.073 0.00 0.00 +0.213 A ATOM 40 N LIG 1 -10.105 -0.421 -0.053 0.00 0.00 -0.222 NA ATOM 41 C LIG 1 -8.813 -0.047 -0.210 0.00 0.00 +0.127 A ATOM 42 C LIG 1 -7.739 -0.916 -0.266 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -8.116 -2.240 -0.142 0.00 0.00 +0.127 A ATOM 44 N LIG 1 -9.390 -2.671 0.019 0.00 0.00 -0.222 NA BRANCH 39 45 ATOM 45 N LIG 1 -11.641 -2.141 0.215 0.00 0.00 -0.327 N ATOM 46 H LIG 1 -12.261 -1.446 -0.175 0.00 0.00 +0.145 HD ATOM 47 H LIG 1 -11.736 -3.091 -0.115 0.00 0.00 +0.145 HD ENDBRANCH 39 45 ENDBRANCH 30 42 BRANCH 36 48 ATOM 48 N LIG 1 -4.697 2.704 -0.843 0.00 0.00 -0.310 N ATOM 49 C LIG 1 -5.842 3.539 -0.435 0.00 0.00 +0.134 C ATOM 50 C LIG 1 -5.484 5.019 -0.639 0.00 0.00 +0.178 C ATOM 51 O LIG 1 -5.193 5.361 -2.005 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 -4.823 4.231 -2.807 0.00 0.00 +0.178 C ATOM 53 C LIG 1 -3.989 3.182 -2.049 0.00 0.00 +0.134 C ENDBRANCH 36 48 ENDBRANCH 29 35 ENDBRANCH 1 29 TORSDOF 8