REMARK Name = BDB022505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.817 -0.129 -0.217 0.00 0.00 +0.056 A ATOM 2 C LIG 1 0.600 1.225 0.135 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.694 1.746 0.028 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.749 0.944 -0.417 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.541 -0.397 -0.777 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.241 -0.921 -0.671 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.708 2.007 0.546 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.293 2.752 -0.597 0.00 0.00 +0.120 C ATOM 9 C LIG 1 3.305 3.808 -0.097 0.00 0.00 +0.103 C ATOM 10 N LIG 1 2.741 4.822 0.822 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 2.498 6.094 0.146 0.00 0.00 +0.105 C ATOM 12 C LIG 1 1.505 4.335 1.475 0.00 0.00 +0.103 C ATOM 13 C LIG 1 1.516 2.819 1.772 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -2.660 -1.232 -1.245 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -2.618 -1.905 -2.474 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -1.547 -1.787 -3.274 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -3.677 -2.697 -2.912 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -4.818 -2.832 -2.124 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -4.906 -2.169 -0.893 0.00 0.00 -0.033 A ATOM 20 C LIG 1 -3.820 -1.382 -0.464 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 -6.133 -2.326 -0.017 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -6.716 -1.041 0.394 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 -7.367 -0.316 -0.719 0.00 0.00 +0.113 C ATOM 24 C LIG 1 -8.898 -0.456 -0.732 0.00 0.00 +0.175 C ATOM 25 O LIG 1 -9.520 0.013 0.472 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 -8.667 -0.086 1.622 0.00 0.00 +0.175 C ATOM 27 C LIG 1 -7.663 -1.242 1.512 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 2.660 -1.846 -0.303 0.00 0.00 +0.269 C ATOM 29 N LIG 1 2.138 -0.595 -0.060 0.00 0.00 -0.279 N ATOM 30 H LIG 1 2.768 0.122 0.304 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 2.045 -2.820 -0.712 0.00 0.00 -0.268 OA BRANCH 28 35 ATOM 32 C LIG 1 6.795 -1.827 0.516 0.00 0.00 +0.235 A ATOM 33 N LIG 1 6.060 -0.703 0.564 0.00 0.00 -0.111 NA ATOM 34 N LIG 1 4.720 -0.762 0.295 0.00 0.00 -0.141 NA ATOM 35 C LIG 1 4.130 -1.950 -0.021 0.00 0.00 +0.160 A ATOM 36 C LIG 1 4.859 -3.129 -0.076 0.00 0.00 +0.092 A ATOM 37 C LIG 1 6.234 -3.048 0.201 0.00 0.00 +0.083 A BRANCH 36 38 ATOM 38 C LIG 1 4.238 -4.449 -0.406 0.00 0.00 +0.420 C ATOM 39 F LIG 1 5.149 -5.469 -0.321 0.00 0.00 -0.166 F ATOM 40 F LIG 1 3.244 -4.812 0.446 0.00 0.00 -0.166 F ATOM 41 F LIG 1 3.760 -4.526 -1.674 0.00 0.00 -0.166 F ENDBRANCH 36 38 BRANCH 32 42 ATOM 42 O LIG 1 8.148 -1.809 0.773 0.00 0.00 -0.476 OA BRANCH 42 44 ATOM 43 C LIG 1 9.069 0.257 -0.114 0.00 0.00 +0.048 C ATOM 44 C LIG 1 8.679 -0.529 1.127 0.00 0.00 +0.227 C ENDBRANCH 42 44 ENDBRANCH 32 42 ENDBRANCH 28 35 ENDBRANCH 1 29 TORSDOF 9