REMARK Name = BDB019995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.698 -0.380 -0.925 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -2.552 0.515 -0.259 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -2.053 1.507 0.601 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -0.668 1.578 0.806 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.197 0.681 0.167 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.315 -0.281 -0.712 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.959 2.437 1.285 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.610 3.506 0.641 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -4.466 4.345 1.310 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -4.667 4.138 2.627 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -4.063 3.122 3.339 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.204 2.266 2.658 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -3.395 3.761 -0.847 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -3.938 2.783 -1.634 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.951 4.926 -1.295 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -2.079 3.835 -1.203 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 1.656 0.804 0.423 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.371 -0.373 0.421 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.894 -1.260 0.372 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 2.147 1.903 0.652 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.804 -0.382 0.629 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.547 -0.184 -0.683 0.00 0.00 -0.024 A ATOM 23 C LIG 1 4.308 -1.007 -1.798 0.00 0.00 +0.046 A ATOM 24 C LIG 1 5.002 -0.797 -2.986 0.00 0.00 +0.159 A ATOM 25 F LIG 1 4.756 -1.593 -4.037 0.00 0.00 -0.202 F ATOM 26 C LIG 1 5.936 0.225 -3.086 0.00 0.00 +0.158 A ATOM 27 F LIG 1 6.601 0.423 -4.232 0.00 0.00 -0.202 F ATOM 28 C LIG 1 6.188 1.053 -1.998 0.00 0.00 +0.041 A ATOM 29 C LIG 1 5.495 0.849 -0.801 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 4.200 -1.694 1.262 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.989 -1.913 2.742 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.383 -1.769 2.198 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 -2.256 -1.402 -1.891 0.00 0.00 +0.142 C BRANCH 33 37 ATOM 34 N LIG 1 -2.122 -3.412 0.360 0.00 0.00 -0.280 NA ATOM 35 H LIG 1 -1.433 -2.674 0.236 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 -3.132 -3.178 -0.390 0.00 0.00 +0.149 C ATOM 37 N LIG 1 -3.340 -2.169 -1.295 0.00 0.00 -0.305 N ATOM 38 C LIG 1 -4.529 -2.367 -2.127 0.00 0.00 +0.118 C ATOM 39 C LIG 1 -5.535 -3.149 -1.291 0.00 0.00 +0.096 C ATOM 40 S LIG 1 -4.505 -4.269 -0.306 0.00 0.00 -0.089 S ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 8