REMARK Name = BDB008315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.365 -1.847 1.080 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.390 -1.968 -0.005 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.075 -2.543 0.527 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.564 -1.706 1.706 0.00 0.00 -0.026 C ATOM 5 C LIG 1 0.818 -2.168 2.243 0.00 0.00 +0.011 C ATOM 6 C LIG 1 1.490 -0.937 1.595 0.00 0.00 +0.004 C ATOM 7 C LIG 1 0.086 -0.344 1.332 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -1.630 -1.643 2.805 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.938 -1.077 2.251 0.00 0.00 +0.108 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -7.240 -1.031 -0.171 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -6.268 -1.519 -1.012 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -4.999 -1.771 -0.633 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 -4.662 -1.539 0.648 0.00 0.00 +0.218 A ATOM 14 N LIG 1 -5.545 -1.052 1.536 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -6.806 -0.814 1.117 0.00 0.00 +0.121 A BRANCH 10 19 ATOM 16 C LIG 1 -11.688 -1.103 -1.319 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -11.043 -1.010 0.076 0.00 0.00 +0.059 C ATOM 18 N LIG 1 -9.651 -1.550 0.150 0.00 0.00 -0.285 NA ATOM 19 C LIG 1 -8.649 -0.752 -0.629 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -8.951 0.721 -0.531 0.00 0.00 +0.042 A ATOM 21 N LIG 1 -8.162 1.734 -1.011 0.00 0.00 -0.356 N ATOM 22 H LIG 1 -7.265 1.622 -1.462 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -8.762 2.953 -0.769 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -9.970 2.702 -0.113 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -10.781 3.793 0.254 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -10.358 5.093 -0.046 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -9.150 5.314 -0.704 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -8.326 4.247 -1.077 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -10.076 1.293 0.023 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -11.135 0.447 0.626 0.00 0.00 +0.056 C BRANCH 18 31 ATOM 31 C LIG 1 -9.556 -2.989 -0.186 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 C LIG 1 -10.394 -3.929 0.685 0.00 0.00 +0.228 C ATOM 33 F LIG 1 -10.127 -5.213 0.317 0.00 0.00 -0.248 F ENDBRANCH 31 32 ENDBRANCH 18 31 ENDBRANCH 10 19 ENDBRANCH 1 13 BRANCH 6 34 ATOM 34 C LIG 1 2.370 -1.251 0.379 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.744 -0.038 -0.374 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 3.580 0.871 0.426 0.00 0.00 +0.085 C ATOM 37 C LIG 1 4.350 1.869 -0.442 0.00 0.00 +0.030 C ATOM 38 C LIG 1 5.317 1.154 -1.401 0.00 0.00 +0.036 C ATOM 39 C LIG 1 6.755 1.136 -0.970 0.00 0.00 +0.004 A ATOM 40 C LIG 1 7.561 1.462 -2.071 0.00 0.00 +0.125 A ATOM 41 C LIG 1 8.939 1.457 -2.021 0.00 0.00 +0.059 A ATOM 42 C LIG 1 9.478 1.128 -0.792 0.00 0.00 +0.045 A ATOM 43 C LIG 1 10.890 1.025 -0.408 0.00 0.00 +0.248 C ATOM 44 O LIG 1 11.825 1.150 -1.173 0.00 0.00 -0.270 OA ATOM 45 N LIG 1 10.921 0.725 0.943 0.00 0.00 -0.282 N ATOM 46 C LIG 1 9.591 0.465 1.477 0.00 0.00 +0.144 C ATOM 47 C LIG 1 8.700 0.805 0.329 0.00 0.00 -0.017 A ATOM 48 O LIG 1 6.843 1.759 -3.202 0.00 0.00 -0.491 OA ATOM 49 C LIG 1 7.315 0.799 0.258 0.00 0.00 +0.013 A ATOM 50 C LIG 1 5.507 1.983 -2.695 0.00 0.00 +0.240 C ATOM 51 C LIG 1 4.851 -0.285 -1.711 0.00 0.00 +0.030 C ATOM 52 C LIG 1 3.328 -0.377 -1.682 0.00 0.00 +0.085 C BRANCH 45 53 ATOM 53 C LIG 1 12.117 0.364 1.698 0.00 0.00 +0.163 C ATOM 54 C LIG 1 12.661 -0.980 1.213 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.991 -2.014 1.258 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.923 -0.989 0.676 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.245 -1.881 0.329 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.699 0.083 0.321 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.750 -0.088 -0.293 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.199 1.459 0.682 0.00 0.00 +0.098 C ATOM 61 C LIG 1 13.185 1.449 1.812 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 7