REMARK Name = BDB037627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.639 -3.144 0.235 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.032 -1.977 -0.175 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.190 -0.837 0.623 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.775 0.133 -0.243 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.087 -0.424 -1.419 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.262 -0.923 2.063 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.609 -1.696 2.068 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -0.659 -1.694 -1.367 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.427 -3.074 1.407 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.053 -4.049 1.835 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.000 1.580 -0.112 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.324 2.069 -0.005 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.497 1.173 0.184 0.00 0.00 +0.193 C ATOM 14 C LIG 1 -4.810 1.896 0.636 0.00 0.00 +0.122 C ATOM 15 N LIG 1 -4.604 3.078 1.493 0.00 0.00 -0.301 NA ATOM 16 C LIG 1 -5.887 3.685 1.851 0.00 0.00 +0.105 C ATOM 17 C LIG 1 -3.782 4.029 0.727 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -2.386 3.446 0.504 0.00 0.00 +0.125 C ATOM 19 O LIG 1 -0.039 2.351 -0.133 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -3.871 0.429 -1.049 0.00 0.00 +0.086 C ATOM 21 N LIG 1 -4.259 -0.140 -1.986 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -0.920 -2.509 -2.550 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -2.302 -3.180 -2.469 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -2.884 -3.438 -3.853 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -1.827 -3.786 -4.741 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -0.995 -2.667 -5.059 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -0.775 -1.736 -3.870 0.00 0.00 +0.055 C ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 2.696 -0.983 1.388 0.00 0.00 -0.299 N ATOM 29 H LIG 1 2.639 -0.912 0.379 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.531 -0.127 2.067 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.513 0.027 3.281 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 4.455 0.678 1.226 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.761 1.983 1.631 0.00 0.00 +0.025 A ATOM 34 C LIG 1 5.612 2.789 0.858 0.00 0.00 +0.056 A ATOM 35 C LIG 1 6.173 2.253 -0.313 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.884 0.946 -0.707 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.027 0.156 0.060 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 5.950 4.193 1.294 0.00 0.00 +0.417 C ATOM 39 F LIG 1 6.113 5.047 0.246 0.00 0.00 -0.166 F ATOM 40 F LIG 1 4.997 4.758 2.087 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.111 4.250 2.004 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 0.293 0.179 3.095 0.00 0.00 -0.001 C ATOM 43 C LIG 1 -0.744 1.259 3.214 0.00 0.00 +0.004 C ATOM 44 C LIG 1 0.677 1.607 2.845 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 1.898 -4.565 -1.357 0.00 0.00 +0.025 C ATOM 46 C LIG 1 0.675 -4.428 -0.457 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8