REMARK Name = BDB037649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.551 -2.325 -0.796 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.381 -1.323 -0.273 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.939 -0.085 0.154 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.085 0.617 0.631 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.180 -0.149 0.474 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.503 0.311 0.090 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.325 -0.996 0.256 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.742 -1.291 -0.085 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.839 -2.096 -0.724 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.663 -2.786 -1.338 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.113 1.993 1.187 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.268 2.477 1.786 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -3.310 3.852 2.280 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -4.810 4.131 2.418 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -5.383 2.769 2.799 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -4.545 1.801 1.972 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -1.122 2.721 1.108 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -2.623 4.001 3.583 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -2.126 4.124 4.626 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 7 20 ATOM 20 N LIG 1 2.772 -0.832 0.097 0.00 0.00 -0.299 N ATOM 21 H LIG 1 3.208 -1.464 -0.568 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 3.533 -0.249 1.081 0.00 0.00 +0.245 C ATOM 23 O LIG 1 3.053 0.239 2.096 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 5.007 -0.272 0.876 0.00 0.00 +0.037 A ATOM 25 C LIG 1 5.575 -0.266 -0.406 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.973 -0.287 -0.564 0.00 0.00 +0.056 A ATOM 27 C LIG 1 7.788 -0.303 0.579 0.00 0.00 +0.012 A ATOM 28 C LIG 1 7.223 -0.301 1.855 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.836 -0.279 2.003 0.00 0.00 +0.013 A BRANCH 26 30 ATOM 30 C LIG 1 7.583 -0.255 -1.944 0.00 0.00 +0.417 C ATOM 31 F LIG 1 6.862 -0.964 -2.857 0.00 0.00 -0.166 F ATOM 32 F LIG 1 7.676 1.010 -2.440 0.00 0.00 -0.166 F ATOM 33 F LIG 1 8.843 -0.768 -1.987 0.00 0.00 -0.166 F ENDBRANCH 26 30 ENDBRANCH 22 24 ENDBRANCH 7 20 BRANCH 6 34 ATOM 34 C LIG 1 0.949 1.098 -1.136 0.00 0.00 -0.001 C ATOM 35 C LIG 1 0.577 0.713 -2.550 0.00 0.00 +0.004 C ATOM 36 C LIG 1 0.025 1.976 -1.949 0.00 0.00 +0.004 C ENDBRANCH 6 34 BRANCH 8 37 ATOM 37 C LIG 1 -3.700 -2.404 -0.300 0.00 0.00 +0.109 C ATOM 38 C LIG 1 -4.404 -2.617 -1.621 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -5.192 -2.175 -0.427 0.00 0.00 +0.029 C ENDBRANCH 8 37 BRANCH 1 41 ATOM 40 C LIG 1 -1.181 -3.089 -3.060 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -0.989 -3.463 -1.598 0.00 0.00 +0.112 C ENDBRANCH 1 41 TORSDOF 8