REMARK Name = BDB037836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.292 2.278 -0.716 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.711 1.339 -0.447 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.502 -0.018 -0.308 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.791 -0.616 -0.337 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.732 0.337 -0.467 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.867 -0.610 -0.232 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.785 0.264 -1.123 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.073 1.506 -0.231 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.603 1.787 -0.878 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.583 2.539 -0.957 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.111 -2.060 -0.324 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.346 -2.507 0.197 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.359 -1.627 0.842 0.00 0.00 +0.200 C ATOM 14 C LIG 1 -5.621 -2.373 1.255 0.00 0.00 +0.203 C ATOM 15 S LIG 1 -6.305 -3.221 -0.139 0.00 0.00 -0.027 S ATOM 16 O LIG 1 -7.195 -4.239 0.383 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -6.789 -2.212 -1.060 0.00 0.00 -0.174 OA ATOM 18 C LIG 1 -4.913 -4.043 -0.887 0.00 0.00 +0.185 C ATOM 19 C LIG 1 -3.695 -3.916 0.000 0.00 0.00 +0.132 C ATOM 20 O LIG 1 -1.297 -2.871 -0.765 0.00 0.00 -0.268 OA BRANCH 13 21 ATOM 21 C LIG 1 -3.816 -0.990 2.065 0.00 0.00 +0.087 C ATOM 22 N LIG 1 -3.389 -0.526 3.040 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 8 23 ATOM 23 C LIG 1 -2.798 2.577 0.354 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -4.165 2.718 0.072 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -4.901 3.736 0.679 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.285 4.598 1.586 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.935 4.439 1.896 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.190 3.425 1.290 0.00 0.00 +0.028 A ENDBRANCH 8 23 BRANCH 7 29 ATOM 29 N LIG 1 3.216 -0.043 -1.030 0.00 0.00 -0.299 N ATOM 30 H LIG 1 3.818 0.768 -0.919 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.737 -1.199 -1.562 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.040 -2.080 -2.049 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 5.221 -1.328 -1.550 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.021 -0.652 -0.618 0.00 0.00 +0.025 A ATOM 35 C LIG 1 7.419 -0.811 -0.630 0.00 0.00 +0.056 A ATOM 36 C LIG 1 8.002 -1.648 -1.594 0.00 0.00 +0.012 A ATOM 37 C LIG 1 7.206 -2.333 -2.513 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.820 -2.178 -2.487 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 8.281 -0.066 0.361 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.662 0.136 1.557 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.635 1.168 -0.090 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.446 -0.710 0.649 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 1.444 -0.797 1.165 0.00 0.00 -0.001 C ATOM 44 C LIG 1 1.424 0.282 2.222 0.00 0.00 +0.004 C ATOM 45 C LIG 1 0.592 -0.958 2.403 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 0.031 3.854 -2.601 0.00 0.00 +0.025 C ATOM 47 C LIG 1 0.081 3.678 -1.088 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8