REMARK Name = BDB040683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.552 0.184 0.601 0.00 0.00 -0.015 A ATOM 2 C LIG 1 4.954 0.684 -0.566 0.00 0.00 +0.015 A ATOM 3 C LIG 1 3.602 0.994 -0.548 0.00 0.00 -0.008 A ATOM 4 C LIG 1 2.756 1.501 -1.677 0.00 0.00 +0.199 C ATOM 5 C LIG 1 1.554 2.087 -0.924 0.00 0.00 +0.082 C ATOM 6 C LIG 1 1.411 1.219 0.332 0.00 0.00 +0.141 C ATOM 7 C LIG 1 0.452 0.045 0.102 0.00 0.00 +0.252 C ATOM 8 O LIG 1 0.570 -0.830 -0.747 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -0.570 0.161 1.002 0.00 0.00 -0.215 N ATOM 10 C LIG 1 -0.412 1.268 1.777 0.00 0.00 +0.310 C ATOM 11 O LIG 1 -1.167 1.659 2.651 0.00 0.00 -0.252 OA ATOM 12 N LIG 1 0.764 1.885 1.426 0.00 0.00 -0.281 N ATOM 13 H LIG 1 1.074 2.739 1.871 0.00 0.00 +0.152 HD ATOM 14 F LIG 1 3.342 2.473 -2.420 0.00 0.00 -0.240 F ATOM 15 C LIG 1 2.829 0.815 0.606 0.00 0.00 -0.009 A ATOM 16 C LIG 1 3.398 0.318 1.766 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.763 0.008 1.758 0.00 0.00 +0.009 A ENDROOT BRANCH 1 21 ATOM 18 N LIG 1 8.987 -0.764 0.015 0.00 0.00 -0.271 N ATOM 19 N LIG 1 9.114 -0.547 1.336 0.00 0.00 -0.179 NA ATOM 20 C LIG 1 7.888 -0.170 1.709 0.00 0.00 +0.142 A ATOM 21 C LIG 1 6.968 -0.147 0.634 0.00 0.00 +0.020 A ATOM 22 C LIG 1 7.721 -0.545 -0.452 0.00 0.00 +0.116 A BRANCH 18 24 ATOM 23 C LIG 1 11.004 -0.036 -1.196 0.00 0.00 +0.029 C ATOM 24 C LIG 1 10.133 -1.200 -0.759 0.00 0.00 +0.140 C ENDBRANCH 18 24 ENDBRANCH 1 21 BRANCH 9 25 ATOM 25 C LIG 1 -1.754 -0.664 1.012 0.00 0.00 +0.213 C BRANCH 25 26 ATOM 26 C LIG 1 -2.780 -0.077 0.033 0.00 0.00 +0.235 C ATOM 27 N LIG 1 -4.071 -0.608 0.030 0.00 0.00 -0.278 N ATOM 28 O LIG 1 -2.463 0.812 -0.764 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -5.105 0.022 -0.948 0.00 0.00 +0.158 C ATOM 30 C LIG 1 -4.618 0.029 -2.433 0.00 0.00 +0.120 C ATOM 31 N LIG 1 -5.970 -0.405 -2.845 0.00 0.00 -0.301 NA ATOM 32 C LIG 1 -5.895 -1.475 -3.833 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -6.205 -0.943 -1.490 0.00 0.00 +0.120 C BRANCH 29 34 ATOM 34 C LIG 1 -5.653 1.364 -0.466 0.00 0.00 +0.413 C ATOM 35 F LIG 1 -4.707 2.087 0.184 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -6.668 1.179 0.416 0.00 0.00 -0.168 F ATOM 37 F LIG 1 -6.134 2.140 -1.467 0.00 0.00 -0.168 F ENDBRANCH 29 34 ENDBRANCH 27 29 BRANCH 27 38 ATOM 38 C LIG 1 -4.535 -1.626 0.984 0.00 0.00 +0.164 C BRANCH 38 39 ATOM 39 C LIG 1 -5.565 -1.120 1.966 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -6.818 -1.629 1.842 0.00 0.00 -0.255 NA ATOM 41 C LIG 1 -7.761 -1.163 2.699 0.00 0.00 +0.149 A ATOM 42 C LIG 1 -7.507 -0.219 3.676 0.00 0.00 +0.141 A ATOM 43 F LIG 1 -8.481 0.197 4.495 0.00 0.00 -0.204 F ATOM 44 C LIG 1 -6.225 0.291 3.796 0.00 0.00 +0.042 A ATOM 45 C LIG 1 -5.233 -0.163 2.928 0.00 0.00 +0.028 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 25 26 ENDBRANCH 9 25 TORSDOF 8