REMARK Name = BDB019677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.828 1.770 0.334 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.422 1.197 0.587 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.697 -0.111 0.169 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.288 -0.855 -0.495 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.542 -0.286 -0.768 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.804 1.026 -0.340 0.00 0.00 +0.013 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -2.066 4.795 1.811 0.00 0.00 -0.271 N ATOM 8 N LIG 1 -1.071 5.378 1.121 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 -0.471 4.360 0.467 0.00 0.00 +0.173 A ATOM 10 C LIG 1 -1.112 3.121 0.769 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -2.138 3.446 1.629 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 0.701 4.561 -0.455 0.00 0.00 +0.437 C ATOM 13 F LIG 1 0.521 3.924 -1.645 0.00 0.00 -0.164 F ATOM 14 F LIG 1 0.943 5.866 -0.755 0.00 0.00 -0.164 F ATOM 15 F LIG 1 1.852 4.066 0.074 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 -3.993 6.329 1.864 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -2.923 5.603 2.658 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 2.034 -0.684 0.488 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.495 -1.665 -0.361 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.054 -1.776 -1.262 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 2.662 -0.264 1.452 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 3.843 -2.185 -0.247 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 4.725 -1.524 -1.300 0.00 0.00 -0.027 A ATOM 24 C LIG 1 5.457 -0.371 -0.950 0.00 0.00 +0.011 A ATOM 25 C LIG 1 6.255 0.296 -1.890 0.00 0.00 -0.015 A ATOM 26 C LIG 1 7.011 1.536 -1.522 0.00 0.00 +0.047 C ATOM 27 C LIG 1 6.290 -0.186 -3.199 0.00 0.00 +0.126 A ATOM 28 F LIG 1 7.025 0.446 -4.125 0.00 0.00 -0.205 F ATOM 29 C LIG 1 5.565 -1.314 -3.572 0.00 0.00 +0.039 A ATOM 30 C LIG 1 4.780 -1.978 -2.628 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 3.879 -3.695 -0.351 0.00 0.00 +0.014 C ATOM 32 C LIG 1 2.894 -4.539 0.428 0.00 0.00 +0.006 C ATOM 33 C LIG 1 2.846 -4.535 -1.074 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 -2.616 -1.082 -1.467 0.00 0.00 +0.138 C BRANCH 34 35 ATOM 35 N LIG 1 -3.540 -1.606 -0.491 0.00 0.00 -0.329 N ATOM 36 H LIG 1 -3.163 -1.706 0.446 0.00 0.00 +0.147 HD BRANCH 35 37 ATOM 37 C LIG 1 -4.648 -2.360 -0.772 0.00 0.00 +0.087 C ATOM 38 N LIG 1 -5.198 -2.456 -1.935 0.00 0.00 -0.289 NA ATOM 39 H LIG 1 -4.710 -1.877 -2.614 0.00 0.00 +0.188 HD BRANCH 37 40 ATOM 40 C LIG 1 -5.279 -3.148 0.375 0.00 0.00 +0.074 C BRANCH 40 41 ATOM 41 C LIG 1 -5.739 -2.258 1.497 0.00 0.00 -0.004 C ATOM 42 C LIG 1 -6.164 -2.874 2.806 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -4.900 -2.062 2.735 0.00 0.00 +0.004 C ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 12