REMARK Name = BDB020537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.757 3.316 0.373 0.00 0.00 +0.041 C ATOM 2 C LIG 1 2.835 2.672 -0.656 0.00 0.00 +0.171 C ATOM 3 N LIG 1 1.782 1.899 -0.016 0.00 0.00 -0.318 N ATOM 4 C LIG 1 0.536 2.417 0.222 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -0.161 1.399 0.833 0.00 0.00 +0.094 A ATOM 6 N LIG 1 0.628 0.281 0.945 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 0.212 3.800 -0.170 0.00 0.00 +0.163 C ATOM 8 N LIG 1 0.934 4.132 -1.389 0.00 0.00 -0.297 N ATOM 9 C LIG 1 0.413 5.239 -2.172 0.00 0.00 +0.132 C ATOM 10 C LIG 1 1.806 0.605 0.443 0.00 0.00 +0.114 A ATOM 11 C LIG 1 2.260 3.751 -1.579 0.00 0.00 +0.238 C ATOM 12 O LIG 1 2.974 4.264 -2.444 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -1.535 1.457 1.296 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -2.522 0.545 0.822 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -3.840 0.649 1.300 0.00 0.00 +0.072 A ATOM 16 N LIG 1 -4.828 -0.161 0.890 0.00 0.00 -0.246 NA ATOM 17 C LIG 1 -4.570 -1.130 -0.028 0.00 0.00 +0.083 A ATOM 18 C LIG 1 -3.300 -1.353 -0.541 0.00 0.00 +0.044 A ATOM 19 C LIG 1 -4.146 1.631 2.231 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.184 2.519 2.711 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -2.283 -0.481 -0.117 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -1.879 2.431 2.244 0.00 0.00 +0.011 A BRANCH 17 23 ATOM 23 C LIG 1 -5.752 -1.889 -0.389 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -6.152 -2.233 -1.663 0.00 0.00 +0.118 A ATOM 25 N LIG 1 -7.336 -2.898 -1.525 0.00 0.00 -0.274 N ATOM 26 C LIG 1 -8.133 -3.479 -2.578 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -7.766 -2.972 -0.253 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -6.811 -2.336 0.433 0.00 0.00 +0.144 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 -2.965 -2.450 -1.503 0.00 0.00 +0.374 C ATOM 30 F LIG 1 -3.294 -2.148 -2.790 0.00 0.00 -0.204 F ATOM 31 F LIG 1 -3.559 -3.643 -1.225 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 5 13 BRANCH 10 32 ATOM 32 C LIG 1 3.002 -0.301 0.406 0.00 0.00 +0.058 C ATOM 33 C LIG 1 3.563 -0.513 1.825 0.00 0.00 +0.028 C ATOM 34 C LIG 1 3.964 -1.960 2.082 0.00 0.00 +0.110 C ATOM 35 N LIG 1 4.684 -2.524 0.913 0.00 0.00 -0.181 NA ATOM 36 C LIG 1 3.868 -2.550 -0.334 0.00 0.00 +0.110 C ATOM 37 C LIG 1 2.647 -1.638 -0.258 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 S LIG 1 6.313 -2.054 0.757 0.00 0.00 +0.029 S ATOM 39 O LIG 1 6.914 -2.066 2.072 0.00 0.00 -0.158 OA ATOM 40 O LIG 1 6.346 -0.865 -0.069 0.00 0.00 -0.158 OA ATOM 41 C LIG 1 6.994 -3.420 -0.163 0.00 0.00 +0.215 C ENDBRANCH 35 38 ENDBRANCH 10 32 TORSDOF 5