REMARK Name = BDB033254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.436 1.133 -2.746 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.248 1.399 -3.505 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.444 0.788 -2.333 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.637 -0.211 -2.736 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.115 -0.988 -1.499 0.00 0.00 +0.085 C ATOM 6 N LIG 1 0.915 -0.254 -0.245 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.144 1.181 -0.391 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.105 1.816 -1.328 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.796 0.145 -1.928 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.802 0.525 -2.591 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.745 1.127 -3.265 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.949 1.768 -4.441 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.202 1.802 -4.916 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.284 1.268 -4.335 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.053 0.649 -3.164 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.639 -0.057 -1.366 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.965 -1.894 0.105 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.876 -1.407 -1.215 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.940 -2.317 -2.280 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.104 -3.681 -2.028 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.178 -4.141 -0.717 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.317 -5.454 -0.488 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.096 -3.264 0.354 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -5.050 1.179 3.581 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -4.900 1.302 2.059 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -5.535 0.186 1.322 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -4.793 -0.996 1.269 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -3.898 -1.285 2.060 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -7.023 0.240 1.329 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -7.776 -0.800 0.502 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -7.499 1.651 0.907 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -6.896 2.683 1.699 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -5.468 2.645 1.566 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 1.606 -0.865 0.905 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 3.152 -0.749 0.979 0.00 0.00 +0.132 C ATOM 36 O LIG 1 3.525 0.612 1.265 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.607 0.791 2.190 0.00 0.00 +0.180 C ATOM 38 C LIG 1 5.747 -0.202 1.933 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.237 -1.641 2.090 0.00 0.00 +0.025 C ATOM 40 C LIG 1 3.712 -1.734 2.011 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 6.232 -0.029 0.529 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 5.495 0.359 -0.066 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 7.606 0.918 0.326 0.00 0.00 +0.097 S ATOM 44 O LIG 1 7.795 1.067 -1.097 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 7.471 2.061 1.199 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 8.781 -0.124 0.932 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 8.958 -1.402 0.220 0.00 0.00 +0.133 C BRANCH 46 48 ATOM 48 C LIG 1 10.039 0.476 1.424 0.00 0.00 +0.081 C ATOM 49 C LIG 1 11.306 0.466 0.601 0.00 0.00 +0.022 C ATOM 50 C LIG 1 10.638 1.765 0.927 0.00 0.00 +0.022 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 10