REMARK Name = BDB029313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.686 0.362 -1.664 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.516 0.297 -2.379 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.747 0.024 -3.542 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.593 0.636 -1.440 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.954 0.701 -1.674 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.789 1.042 -0.601 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.218 1.315 0.668 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.830 1.245 0.888 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.030 0.898 -0.197 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.453 0.738 -0.276 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.444 -0.025 -1.787 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -3.120 0.205 -1.338 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.990 0.112 -2.175 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.203 -0.235 -3.510 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.488 -0.486 -3.989 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.587 -0.385 -3.138 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.738 0.083 -0.787 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -6.993 0.837 -1.393 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -6.402 2.150 -0.827 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -5.706 1.278 0.248 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -7.350 3.119 -0.327 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -8.089 3.914 0.083 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -5.976 -1.331 -0.214 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -5.703 -1.651 2.880 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.929 -1.598 2.131 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -7.082 -1.457 0.775 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -8.369 -1.485 0.498 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -9.062 -1.617 1.676 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -8.185 -1.686 2.647 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 1.225 1.522 2.237 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.302 2.523 2.188 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.561 0.440 2.733 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.125 1.885 3.189 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.290 1.133 -0.797 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 N LIG 1 6.039 0.295 0.151 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 7.465 0.673 0.135 0.00 0.00 +0.121 C ATOM 37 C LIG 1 8.340 -0.237 0.958 0.00 0.00 -0.012 A ATOM 38 C LIG 1 7.923 -1.525 1.300 0.00 0.00 +0.047 A ATOM 39 N LIG 1 8.698 -2.396 1.994 0.00 0.00 -0.260 NA ATOM 40 C LIG 1 9.931 -1.977 2.351 0.00 0.00 +0.111 A ATOM 41 C LIG 1 10.436 -0.725 2.049 0.00 0.00 +0.020 A ATOM 42 C LIG 1 6.535 -1.985 0.949 0.00 0.00 +0.071 C ATOM 43 C LIG 1 9.628 0.155 1.337 0.00 0.00 +0.008 A ATOM 44 C LIG 1 5.908 -1.140 -0.163 0.00 0.00 +0.091 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8