REMARK Name = BDB037617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.706 -2.655 0.604 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.150 -1.571 0.396 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.169 -0.422 1.161 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.473 0.128 0.956 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.039 -0.441 -0.123 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.885 -0.089 2.168 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.070 -1.096 2.045 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.183 -1.417 -0.496 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.664 -2.525 1.636 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.295 -3.497 2.063 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.156 1.124 1.819 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.158 1.924 1.290 0.00 0.00 -0.279 N ATOM 13 C LIG 1 -3.746 3.002 2.089 0.00 0.00 +0.181 C ATOM 14 C LIG 1 -4.750 3.660 1.129 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -5.248 2.496 0.276 0.00 0.00 +0.073 C ATOM 16 C LIG 1 -3.942 1.687 0.082 0.00 0.00 +0.128 C ATOM 17 O LIG 1 -1.808 1.270 2.990 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 N LIG 1 -6.264 1.709 0.997 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 -6.330 0.774 0.591 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -7.586 2.327 0.944 0.00 0.00 +0.101 C ENDBRANCH 15 18 BRANCH 13 21 ATOM 21 C LIG 1 -2.777 4.018 2.554 0.00 0.00 +0.085 C ATOM 22 N LIG 1 -2.046 4.855 2.896 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 8 23 ATOM 23 C LIG 1 -1.449 -2.097 -1.756 0.00 0.00 +0.114 C ATOM 24 C LIG 1 -2.736 -2.920 -1.701 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -2.921 -3.696 -3.001 0.00 0.00 +0.162 C ATOM 26 O LIG 1 -2.243 -3.096 -4.106 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -2.325 -1.676 -4.091 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -1.480 -1.124 -2.950 0.00 0.00 +0.055 C ENDBRANCH 8 23 BRANCH 7 29 ATOM 29 N LIG 1 3.093 -0.740 1.050 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.836 -0.807 0.074 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 4.331 -0.260 1.410 0.00 0.00 +0.245 C ATOM 32 O LIG 1 4.660 -0.007 2.563 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 5.278 -0.004 0.292 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.185 1.057 0.415 0.00 0.00 +0.025 A ATOM 35 C LIG 1 7.095 1.340 -0.616 0.00 0.00 +0.056 A ATOM 36 C LIG 1 7.098 0.526 -1.759 0.00 0.00 +0.012 A ATOM 37 C LIG 1 6.206 -0.542 -1.875 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.297 -0.810 -0.852 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 8.077 2.476 -0.473 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.551 3.558 0.165 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.185 2.122 0.233 0.00 0.00 -0.166 F ATOM 42 F LIG 1 8.531 2.940 -1.671 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 1.415 1.341 2.240 0.00 0.00 -0.001 C ATOM 44 C LIG 1 0.757 2.577 1.657 0.00 0.00 +0.004 C ATOM 45 C LIG 1 2.017 2.058 1.047 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 1.536 -4.339 -1.003 0.00 0.00 +0.025 C ATOM 47 C LIG 1 0.516 -4.006 0.077 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9